ciftbx warning: cif_expanded.dic save_CIF_DIC line: 24 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CIF_CORE line: 41 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CORE_CRYSTAL line: 53 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL line: 66 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_ANGLE line: 224 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_LENGTH line: 288 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_VECTOR line: 331 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_MEASUREMENT line: 392 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_MEASUREMENT_REFLN line: 533 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_CELL_MEASUREMENT_REFLN line: 522 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_RECIPROCAL line: 638 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_RECIPROCAL_ANGLE line: 742 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_RECIPROCAL_LENGTH line: 806 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CELL_RECIPROCAL_VECTOR line: 870 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CHEMICAL line: 937 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CHEMICAL_CONN_ATOM line: 1146 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_CHEMICAL_CONN_ATOM line: 1126 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_chemical_conn_atom.number line: 1253 Item type index not recognized ciftbx warning: cif_expanded.dic save_CHEMICAL_CONN_BOND line: 1297 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_CHEMICAL_CONN_BOND line: 1284 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CHEMICAL_FORMULA line: 1400 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_chemical_formula.analytical line: 1453 Item type formula not recognized ciftbx warning: cif_expanded.dic save_chemical_formula.iupac line: 1470 Item type formula not recognized ciftbx warning: cif_expanded.dic save_chemical_formula.moiety line: 1493 Item type formula not recognized ciftbx warning: cif_expanded.dic save_chemical_formula.structural line: 1525 Item type formula not recognized ciftbx warning: cif_expanded.dic save_chemical_formula.sum line: 1543 Item type formula not recognized ciftbx warning: cif_expanded.dic save_EXPTL line: 1607 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_EXPTL line: 1595 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_exptl.crystals_number line: 1625 Item type index not recognized ciftbx warning: cif_expanded.dic save_EXPTL_ABSORPT line: 1656 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_EXPTL_CRYSTAL line: 1767 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_EXPTL_CRYSTAL_FACE line: 2062 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_EXPTL_CRYSTAL_FACE line: 2051 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_EXPTL_CRYSTAL_APPEARANCE line: 2267 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_SYMMETRY line: 2379 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_symmetry.Int_Tables_number line: 2415 Item type index not recognized ciftbx warning: cif_expanded.dic save_symmetry.multiplicity line: 2430 Item type index not recognized ciftbx warning: cif_expanded.dic save_SYMMETRY_EQUIV line: 2515 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_SYMMETRY_EQUIV line: 2504 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_symmetry_equiv.pos_as_xyz line: 2539 Item type formula not recognized ciftbx warning: cif_expanded.dic save_symmetry_equiv.pos_site_id line: 2560 Item type index not recognized ciftbx warning: cif_expanded.dic save_CORE_DIFFRACTION line: 2682 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN line: 2695 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_ATTENUATOR line: 2805 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DIFFRN_ATTENUATOR line: 2794 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_DETECTOR line: 2875 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_MEASUREMENT line: 2973 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_ORIENT line: 3094 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_ORIENT_MATRIX line: 3107 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_ORIENT_REFLN line: 3299 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DIFFRN_ORIENT_REFLN line: 3287 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_RADIATION line: 3478 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_RADIATION_WAVELENGTH line: 3673 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DIFFRN_RADIATION_WAVELENGTH line: 3660 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_REFLN line: 3760 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DIFFRN_REFLN line: 3748 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_REFLNS line: 4307 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_REFLNS_TRANSF_MATRIX line: 4552 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_REFLNS_CLASS line: 4745 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DIFFRN_REFLNS_CLASS line: 4733 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_SCALE_GROUP line: 4896 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DIFFRN_SCALE_GROUP line: 4884 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_SOURCE line: 4953 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_STANDARDS line: 5213 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DIFFRN_STANDARD_REFLN line: 5324 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DIFFRN_STANDARD_REFLN line: 5311 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFLN line: 5439 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_REFLN line: 5427 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_refln.F_complex line: 5626 Item type complex not recognized ciftbx warning: cif_expanded.dic save_refln.symmetry_epsilon line: 6139 Item type index not recognized ciftbx warning: cif_expanded.dic save_refln.symmetry_multiplicity line: 6156 Item type index not recognized ciftbx warning: cif_expanded.dic save_REFLNS line: 6209 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFLNS_CLASS line: 6470 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_REFLNS_CLASS line: 6459 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFLNS_SCALE line: 6695 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_REFLNS_SCALE line: 6684 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFLNS_SHELL line: 6791 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_REFLNS_SHELL line: 6780 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CORE_STRUCTURE line: 7114 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_ATOM_SITE line: 7139 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_ATOM_SITE line: 7127 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_atom_site.calc_attached_atom line: 7267 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.chemical_conn_number line: 7377 Item type index not recognized ciftbx warning: cif_expanded.dic save_atom_site.label line: 7576 Duplicate data item _description.common ciftbx warning: cif_expanded.dic save_atom_site.label line: 7546 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.label_component_0 line: 7581 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.label_component_1 line: 7607 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.label_component_2 line: 7633 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.label_component_3 line: 7659 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.label_component_4 line: 7685 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.label_component_5 line: 7711 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.label_component_6 line: 7737 Item type label not recognized ciftbx warning: cif_expanded.dic save_atom_site.symmetry_multiplicity line: 7827 Item type index not recognized ciftbx warning: cif_expanded.dic save_ATOM_SITE_ANISO line: 7969 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_ATOM_SITE_ANISO line: 7956 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_atom_site_aniso.label line: 7993 Item type label not recognized ciftbx warning: cif_expanded.dic save_ATOM_SITES line: 8435 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_ATOM_SITES_CARTN_TRANSFORM line: 8522 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_ATOM_TYPE line: 8627 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_ATOM_TYPE line: 8615 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_atom_type.atomic_number line: 8729 Item type index not recognized ciftbx warning: cif_expanded.dic save_atom_type.electron_count line: 8923 Item type index not recognized ciftbx warning: cif_expanded.dic save_ATOM_TYPE_SCAT line: 9326 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_ATOM_TYPE_SCAT line: 9314 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFINE line: 10623 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFINE_DIFF line: 10650 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFINE_LS line: 10707 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_REFINE_LS_CLASS line: 11438 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_REFINE_LS_CLASS line: 11427 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_CORE_MODEL line: 11597 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_GEOM line: 11610 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_GEOM_ANGLE line: 11719 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_GEOM_ANGLE line: 11707 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_geom_angle.atom_site_label_1 line: 11784 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_angle.atom_site_label_2 line: 11818 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_angle.atom_site_label_3 line: 11852 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_angle.id line: 11900 Item type label,symop not recognized ciftbx warning: cif_expanded.dic save_geom_angle.publ_flag line: 11928 Item type yesorno not recognized ciftbx warning: cif_expanded.dic save_GEOM_BOND line: 12100 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_GEOM_BOND line: 12088 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_geom_bond.atom_site_label_1 line: 12150 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_bond.atom_site_label_2 line: 12184 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_bond.id line: 12248 Item type label,symop not recognized ciftbx warning: cif_expanded.dic save_geom_bond.publ_flag line: 12274 Item type yesorno not recognized ciftbx warning: cif_expanded.dic save_GEOM_CONTACT line: 12376 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_GEOM_CONTACT line: 12364 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_geom_contact.atom_site_label_1 line: 12439 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_contact.atom_site_label_2 line: 12473 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_contact.id line: 12537 Item type label,symop not recognized ciftbx warning: cif_expanded.dic save_geom_contact.publ_flag line: 12563 Item type yesorno not recognized ciftbx warning: cif_expanded.dic save_GEOM_HBOND line: 12665 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_GEOM_HBOND line: 12653 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_geom_hbond.atom_site_label_A line: 12727 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_hbond.atom_site_label_D line: 12761 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_hbond.atom_site_label_H line: 12795 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_hbond.id line: 12919 Item type label,symop not recognized ciftbx warning: cif_expanded.dic save_geom_hbond.publ_flag line: 12947 Item type yesorno not recognized ciftbx warning: cif_expanded.dic save_GEOM_TORSION line: 13086 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_GEOM_TORSION line: 13074 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_geom_torsion.atom_site_label_1 line: 13165 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_torsion.atom_site_label_2 line: 13199 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_torsion.atom_site_label_3 line: 13233 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_torsion.atom_site_label_4 line: 13267 Item type label not recognized ciftbx warning: cif_expanded.dic save_geom_torsion.id line: 13315 Item type label,symop not recognized ciftbx warning: cif_expanded.dic save_geom_torsion.publ_flag line: 13343 Item type yesorno not recognized ciftbx warning: cif_expanded.dic save_MODEL_SITE line: 13534 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_MODEL_SITE line: 13522 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_model_site.id line: 13845 Item type label,symop not recognized ciftbx warning: cif_expanded.dic save_model_site.index line: 13869 Item type index not recognized ciftbx warning: cif_expanded.dic save_model_site.label line: 13883 Item type label not recognized ciftbx warning: cif_expanded.dic save_model_site.mole_index line: 13905 Item type index not recognized ciftbx warning: cif_expanded.dic save_model_site.type_symbol line: 13965 Item type element not recognized ciftbx warning: cif_expanded.dic save_CORE_PUBLICATION line: 13987 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_DISPLAY_COLOUR line: 14011 Multiple DDL 1, 2 or m related key definitions ciftbx warning: cif_expanded.dic save_DISPLAY_COLOUR line: 14000 No name in the block matches the block name ciftbx warning: cif_expanded.dic save_display_colour.RGB line: 14094 Item type index not recognized ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cif_dic ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cif_core ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name core_crystal ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_angle ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_length ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_vector ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_measurement ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_measurement_refln ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_reciprocal ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_reciprocal_angle ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_reciprocal_length ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name cell_reciprocal_vector ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name chemical ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name chemical_conn_atom ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name chemical_conn_bond ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name chemical_formula ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name exptl ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name exptl_absorpt ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name exptl_crystal ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name exptl_crystal_face ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name exptl_crystal_appearance ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name symmetry ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name symmetry_equiv ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name core_diffraction ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_attenuator ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_detector ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_measurement ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_orient ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_orient_matrix ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_orient_refln ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_radiation ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_radiation_wavelength ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_refln ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_reflns ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_reflns_transf_matrix ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_reflns_class ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_scale_group ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_source ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_standards ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name diffrn_standard_refln ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name refln ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name reflns ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name reflns_class ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name reflns_scale ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name reflns_shell ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name core_structure ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name atom_site ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name atom_site_aniso ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name atom_sites ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name atom_sites_cartn_transform ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name atom_type ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name atom_type_scat ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name refine ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name refine_diff ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name refine_ls ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name refine_ls_class ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name core_model ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name geom ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name geom_angle ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name geom_bond ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name geom_contact ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name geom_hbond ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name geom_torsion ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name model_site ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name core_publication ciftbx warning: cif_expanded.dic data_ line: 14200 No type specified for name display_colour Read data from CIF test.cif ciftbx warning: test.cif data_mumbo_jumbo line: 5 Data name _audit_creation_date not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 5 No category defined for _audit_creation_date ciftbx warning: test.cif data_mumbo_jumbo line: 6 Data name _audit_creation_method not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 6 No category defined for _audit_creation_method ciftbx warning: test.cif data_mumbo_jumbo line: 7 Data name _audit_update_record not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 7 No category defined for _audit_update_record ciftbx warning: test.cif data_mumbo_jumbo line: 12 Data name _dummy_test not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 12 No category defined for _dummy_test ciftbx warning: test.cif data_mumbo_jumbo line: 14 Data name _chemical_name_systematic not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 14 No category defined for _chemical_name_systematic ciftbx warning: test.cif data_mumbo_jumbo line: 16 Data name _chemical_formula_moiety not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 16 No category defined for _chemical_formula_moiety ciftbx warning: test.cif data_mumbo_jumbo line: 17 Data name _chemical_formula_sum not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 17 No category defined for _chemical_formula_sum ciftbx warning: test.cif data_mumbo_jumbo line: 18 Data name _chemical_formula_weight not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 18 No category defined for _chemical_formula_weight ciftbx warning: test.cif data_mumbo_jumbo line: 19 Data name _chemical_melting_point not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 19 No category defined for _chemical_melting_point ciftbx warning: test.cif data_mumbo_jumbo line: 22 Data name _cell_length_b not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 22 No category defined for _cell_length_b ciftbx warning: test.cif data_mumbo_jumbo line: 23 Data name _cell_length_c not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 23 No category defined for _cell_length_c ciftbx warning: test.cif data_mumbo_jumbo line: 24 Data name _cell_angle_alpha not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 24 No category defined for _cell_angle_alpha ciftbx warning: test.cif data_mumbo_jumbo line: 25 Data name _cell_angle_beta not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 25 No category defined for _cell_angle_beta ciftbx warning: test.cif data_mumbo_jumbo line: 26 Data name _cell_angle_gamma not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 26 No category defined for _cell_angle_gamma ciftbx warning: test.cif data_mumbo_jumbo line: 27 Data name _cell_volume not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 27 No category defined for _cell_volume ciftbx warning: test.cif data_mumbo_jumbo line: 28 Data name _cell_formula_units_z not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 28 No category defined for _cell_formula_units_z ciftbx warning: test.cif data_mumbo_jumbo line: 29 Data name _cell_measurement_temperature not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 29 No category defined for _cell_measurement_temperature ciftbx warning: test.cif data_mumbo_jumbo line: 30 Data name _cell_measurement_reflns_used not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 30 No category defined for _cell_measurement_reflns_used ciftbx warning: test.cif data_mumbo_jumbo line: 31 Data name _cell_measurement_theta_min not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 31 No category defined for _cell_measurement_theta_min ciftbx warning: test.cif data_mumbo_jumbo line: 32 Data name _cell_measurement_theta_max not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 32 No category defined for _cell_measurement_theta_max ciftbx warning: test.cif data_mumbo_jumbo line: 34 Data name _symmetry_cell_setting not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 34 No category defined for _symmetry_cell_setting ciftbx warning: test.cif data_mumbo_jumbo line: 35 Data name _symmetry_space_group_name_h-m not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 35 No category defined for _symmetry_space_group_name_h-m ciftbx warning: test.cif data_mumbo_jumbo line: 36 Data name _symmetry_space_group_name_hall not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 36 No category defined for _symmetry_space_group_name_hall ciftbx warning: test.cif data_mumbo_jumbo line: 39 Data name _atom_type_symbol not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 39 No category defined for _atom_type_symbol ciftbx warning: test.cif data_mumbo_jumbo line: 40 Data name _atom_type_oxidation_number not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 40 No category defined for _atom_type_oxidation_number ciftbx warning: test.cif data_mumbo_jumbo line: 41 Data name _atom_type_number_in_cell not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 41 No category defined for _atom_type_number_in_cell ciftbx warning: test.cif data_mumbo_jumbo line: 42 Data name _atom_type_scat_dispersion_real not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 42 No category defined for _atom_type_scat_dispersion_real ciftbx warning: test.cif data_mumbo_jumbo line: 43 Data name _atom_type_scat_dispersion_imag not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 43 No category defined for _atom_type_scat_dispersion_imag ciftbx warning: test.cif data_mumbo_jumbo line: 44 Data name _atom_type_scat_source not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 44 No category defined for _atom_type_scat_source ciftbx warning: test.cif data_mumbo_jumbo line: 52 Data name _atom_site_label not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 52 No category defined for _atom_site_label ciftbx warning: test.cif data_mumbo_jumbo line: 53 Data name _atom_site_fract_x not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 53 No category defined for _atom_site_fract_x ciftbx warning: test.cif data_mumbo_jumbo line: 54 Data name _atom_site_fract_y not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 54 No category defined for _atom_site_fract_y ciftbx warning: test.cif data_mumbo_jumbo line: 55 Data name _atom_site_fract_z not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 55 No category defined for _atom_site_fract_z ciftbx warning: test.cif data_mumbo_jumbo line: 56 Data name _atom_site_u_iso_or_equiv not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 56 No category defined for _atom_site_u_iso_or_equiv ciftbx warning: test.cif data_mumbo_jumbo line: 57 Data name _atom_site_thermal_displace_type not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 57 No category defined for _atom_site_thermal_displace_type ciftbx warning: test.cif data_mumbo_jumbo line: 58 Data name _atom_site_calc_flag not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 58 No category defined for _atom_site_calc_flag ciftbx warning: test.cif data_mumbo_jumbo line: 59 Data name _atom_site_calc_attached_atom not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 59 No category defined for _atom_site_calc_attached_atom ciftbx warning: test.cif data_mumbo_jumbo line: 60 Data name _atom_site_type_symbol not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 60 No category defined for _atom_site_type_symbol ciftbx warning: test.cif data_mumbo_jumbo line: 66 Data name _atom_site_aniso_label not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 66 No category defined for _atom_site_aniso_label ciftbx warning: test.cif data_mumbo_jumbo line: 67 Data name _atom_site_aniso_u_11 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 67 No category defined for _atom_site_aniso_u_11 ciftbx warning: test.cif data_mumbo_jumbo line: 68 Data name _atom_site_aniso_u_22 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 68 No category defined for _atom_site_aniso_u_22 ciftbx warning: test.cif data_mumbo_jumbo line: 69 Data name _atom_site_aniso_u_33 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 69 No category defined for _atom_site_aniso_u_33 ciftbx warning: test.cif data_mumbo_jumbo line: 70 Data name _atom_site_aniso_u_12 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 70 No category defined for _atom_site_aniso_u_12 ciftbx warning: test.cif data_mumbo_jumbo line: 71 Data name _atom_site_aniso_u_13 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 71 No category defined for _atom_site_aniso_u_13 ciftbx warning: test.cif data_mumbo_jumbo line: 72 Data name _atom_site_aniso_u_23 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 72 No category defined for _atom_site_aniso_u_23 ciftbx warning: test.cif data_mumbo_jumbo line: 73 Data name _atom_site_aniso_type_symbol not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 73 No category defined for _atom_site_aniso_type_symbol ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat1 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat1 ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat2 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat2 Access items in data block mumbo_jumbo Cell dimension(s) missing! Cell 0.0000 14.9560 19.7370 0.0000 0.0010 0.0030 Space group P_2ac_2ab Next data name in CIF is _atom_type_symbol Audit record 91-04-09 text and data added by Tony Willis. 91-04-15 rec'd by co-editor with diagram as manuscript HL7. 91-04-17 adjustments based on first referees report. 91-04-18 adjustments based on second referee's report. Atom sites s 0.2020 0.7980 0.9167 0.0300 0.0000 0.0000 0.0000 0.0030 o 0.4980 0.4980 0.6667 0.0252 0.0000 0.0000 0.0000 0.0030 c1 0.4880 0.0960 0.0380 0.0317 0.0000 0.0000 0.0000 0.0030 ciftbx warning: test.cif data_publication line: 84 Data name _publ_author_name not in dictionary! ciftbx warning: test.cif data_publication line: 84 No category defined for _publ_author_name ciftbx warning: test.cif data_publication line: 85 Data name _publ_author_address not in dictionary! ciftbx warning: test.cif data_publication line: 85 No category defined for _publ_author_address Access items in data block publication Author list Furber, Mark Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Mander, Lewis N. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Patrick, Graham L. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 Willis, Anthony C. Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ciftbx warning: test.cif data_mumbo_jumbo line: 5 Data name _audit_creation_date not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 5 No category defined for _audit_creation_date ciftbx warning: test.cif data_mumbo_jumbo line: 6 Data name _audit_creation_method not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 6 No category defined for _audit_creation_method ciftbx warning: test.cif data_mumbo_jumbo line: 7 Data name _audit_update_record not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 7 No category defined for _audit_update_record ciftbx warning: test.cif data_mumbo_jumbo line: 12 Data name _dummy_test not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 12 No category defined for _dummy_test ciftbx warning: test.cif data_mumbo_jumbo line: 14 Data name _chemical_name_systematic not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 14 No category defined for _chemical_name_systematic ciftbx warning: test.cif data_mumbo_jumbo line: 16 Data name _chemical_formula_moiety not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 16 No category defined for _chemical_formula_moiety ciftbx warning: test.cif data_mumbo_jumbo line: 17 Data name _chemical_formula_sum not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 17 No category defined for _chemical_formula_sum ciftbx warning: test.cif data_mumbo_jumbo line: 18 Data name _chemical_formula_weight not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 18 No category defined for _chemical_formula_weight ciftbx warning: test.cif data_mumbo_jumbo line: 19 Data name _chemical_melting_point not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 19 No category defined for _chemical_melting_point ciftbx warning: test.cif data_mumbo_jumbo line: 22 Data name _cell_length_b not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 22 No category defined for _cell_length_b ciftbx warning: test.cif data_mumbo_jumbo line: 23 Data name _cell_length_c not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 23 No category defined for _cell_length_c ciftbx warning: test.cif data_mumbo_jumbo line: 24 Data name _cell_angle_alpha not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 24 No category defined for _cell_angle_alpha ciftbx warning: test.cif data_mumbo_jumbo line: 25 Data name _cell_angle_beta not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 25 No category defined for _cell_angle_beta ciftbx warning: test.cif data_mumbo_jumbo line: 26 Data name _cell_angle_gamma not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 26 No category defined for _cell_angle_gamma ciftbx warning: test.cif data_mumbo_jumbo line: 27 Data name _cell_volume not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 27 No category defined for _cell_volume ciftbx warning: test.cif data_mumbo_jumbo line: 28 Data name _cell_formula_units_z not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 28 No category defined for _cell_formula_units_z ciftbx warning: test.cif data_mumbo_jumbo line: 29 Data name _cell_measurement_temperature not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 29 No category defined for _cell_measurement_temperature ciftbx warning: test.cif data_mumbo_jumbo line: 30 Data name _cell_measurement_reflns_used not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 30 No category defined for _cell_measurement_reflns_used ciftbx warning: test.cif data_mumbo_jumbo line: 31 Data name _cell_measurement_theta_min not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 31 No category defined for _cell_measurement_theta_min ciftbx warning: test.cif data_mumbo_jumbo line: 32 Data name _cell_measurement_theta_max not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 32 No category defined for _cell_measurement_theta_max ciftbx warning: test.cif data_mumbo_jumbo line: 34 Data name _symmetry_cell_setting not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 34 No category defined for _symmetry_cell_setting ciftbx warning: test.cif data_mumbo_jumbo line: 35 Data name _symmetry_space_group_name_h-m not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 35 No category defined for _symmetry_space_group_name_h-m ciftbx warning: test.cif data_mumbo_jumbo line: 36 Data name _symmetry_space_group_name_hall not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 36 No category defined for _symmetry_space_group_name_hall ciftbx warning: test.cif data_mumbo_jumbo line: 39 Data name _atom_type_symbol not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 39 No category defined for _atom_type_symbol ciftbx warning: test.cif data_mumbo_jumbo line: 40 Data name _atom_type_oxidation_number not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 40 No category defined for _atom_type_oxidation_number ciftbx warning: test.cif data_mumbo_jumbo line: 41 Data name _atom_type_number_in_cell not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 41 No category defined for _atom_type_number_in_cell ciftbx warning: test.cif data_mumbo_jumbo line: 42 Data name _atom_type_scat_dispersion_real not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 42 No category defined for _atom_type_scat_dispersion_real ciftbx warning: test.cif data_mumbo_jumbo line: 43 Data name _atom_type_scat_dispersion_imag not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 43 No category defined for _atom_type_scat_dispersion_imag ciftbx warning: test.cif data_mumbo_jumbo line: 44 Data name _atom_type_scat_source not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 44 No category defined for _atom_type_scat_source ciftbx warning: test.cif data_mumbo_jumbo line: 52 Data name _atom_site_label not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 52 No category defined for _atom_site_label ciftbx warning: test.cif data_mumbo_jumbo line: 53 Data name _atom_site_fract_x not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 53 No category defined for _atom_site_fract_x ciftbx warning: test.cif data_mumbo_jumbo line: 54 Data name _atom_site_fract_y not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 54 No category defined for _atom_site_fract_y ciftbx warning: test.cif data_mumbo_jumbo line: 55 Data name _atom_site_fract_z not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 55 No category defined for _atom_site_fract_z ciftbx warning: test.cif data_mumbo_jumbo line: 56 Data name _atom_site_u_iso_or_equiv not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 56 No category defined for _atom_site_u_iso_or_equiv ciftbx warning: test.cif data_mumbo_jumbo line: 57 Data name _atom_site_thermal_displace_type not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 57 No category defined for _atom_site_thermal_displace_type ciftbx warning: test.cif data_mumbo_jumbo line: 58 Data name _atom_site_calc_flag not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 58 No category defined for _atom_site_calc_flag ciftbx warning: test.cif data_mumbo_jumbo line: 59 Data name _atom_site_calc_attached_atom not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 59 No category defined for _atom_site_calc_attached_atom ciftbx warning: test.cif data_mumbo_jumbo line: 60 Data name _atom_site_type_symbol not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 60 No category defined for _atom_site_type_symbol ciftbx warning: test.cif data_mumbo_jumbo line: 66 Data name _atom_site_aniso_label not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 66 No category defined for _atom_site_aniso_label ciftbx warning: test.cif data_mumbo_jumbo line: 67 Data name _atom_site_aniso_u_11 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 67 No category defined for _atom_site_aniso_u_11 ciftbx warning: test.cif data_mumbo_jumbo line: 68 Data name _atom_site_aniso_u_22 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 68 No category defined for _atom_site_aniso_u_22 ciftbx warning: test.cif data_mumbo_jumbo line: 69 Data name _atom_site_aniso_u_33 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 69 No category defined for _atom_site_aniso_u_33 ciftbx warning: test.cif data_mumbo_jumbo line: 70 Data name _atom_site_aniso_u_12 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 70 No category defined for _atom_site_aniso_u_12 ciftbx warning: test.cif data_mumbo_jumbo line: 71 Data name _atom_site_aniso_u_13 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 71 No category defined for _atom_site_aniso_u_13 ciftbx warning: test.cif data_mumbo_jumbo line: 72 Data name _atom_site_aniso_u_23 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 72 No category defined for _atom_site_aniso_u_23 ciftbx warning: test.cif data_mumbo_jumbo line: 73 Data name _atom_site_aniso_type_symbol not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 73 No category defined for _atom_site_aniso_type_symbol ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat1 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat1 ciftbx warning: test.cif data_mumbo_jumbo line: 77 Data name _blat2 not in dictionary! ciftbx warning: test.cif data_mumbo_jumbo line: 77 No category defined for _blat2 Access items in data block mumbo_jumbo Atom coordinates and Uij s 0.2020 0.7980 0.9167 0.0350 0.0250 0.0250 0.0130 0.0000 0.0000 o 0.4980 0.4980 0.6667 c1 0.4880 0.0960 0.0380 null 1 3 null 1 3 null 1 3 null 1 3 null 1 3 null 1 3 _dummy_test char 17 0 will it work here _audit_creation_date char 8 0 91-03-20 _audit_creation_method char 34 0 from_xtal_archive_file_using_CIFIO _audit_update_record text 56 0 91-04-09 text and data added by Tony Willis. 91-04-15 rec'd by co-editor with diagram as manuscript HL7. 91-04-17 adjustments based on first referees report. 91-04-18 adjustments based on second referee's report. _chemical_name_systematic char 65 0 trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one _chemical_formula_moiety char 12 0 C18 H25 N O3 _chemical_formula_sum char 12 0 C18 H25 N O3 _chemical_formula_weight numb 6 0 303.4000 0.0000 _chemical_melting_point null 1 0 _cell_length_a null 1 0 _cell_length_b numb 9 0 14.9560 0.0010 _cell_length_c numb 9 0 19.7370 0.0030 _cell_angle_alpha numb 2 0 90.0000 0.0000 _cell_angle_beta numb 2 0 90.0000 0.0000 _cell_angle_gamma numb 2 0 90.0000 0.0000 _cell_volume numb 9 0 1759.0000 0.3000 _cell_formula_units_Z numb 1 0 4.0000 0.0000 _cell_measurement_temperature numb 3 0 293.0000 0.0000 _cell_measurement_reflns_used numb 2 0 25.0000 0.0000 _cell_measurement_theta_min numb 2 0 25.0000 0.0000 _cell_measurement_theta_max numb 2 0 31.0000 0.0000 null 1 0 _blat2 char 1 4 2 _blat1 char 1 4 1 _blat2 char 1 4 4 _blat1 char 1 4 3 _blat2 char 1 4 6 _blat1 char 1 4 5 _blat2 char 1 4 b _blat1 char 1 4 a _blat2 char 1 4 d _blat1 char 1 4 c null 1 4 _symmetry_cell_setting char 12 0 orthorhombic _symmetry_space_group_name_H-M char 10 0 P 21 21 21 _symmetry_space_group_name_Hall char 9 0 P_2ac_2ab null 1 0 _atom_type_symbol char 1 1 S _atom_type_oxidation_number numb 1 1 0.0000 0.0000 _atom_type_number_in_cell numb 1 1 6.0000 0.0000 _atom_type_scat_dispersion_real numb 7 1 0.3190 0.0000 _atom_type_scat_dispersion_imag numb 4 1 0.5570 0.0000 _atom_type_scat_source char 32 1 Int_Tab_Vol_III_p202_Tab._3.3.1a _atom_type_symbol char 1 1 O _atom_type_oxidation_number numb 1 1 0.0000 0.0000 _atom_type_number_in_cell numb 1 1 6.0000 0.0000 _atom_type_number_in_cell numb 2 1 20.0000 0.0000 _atom_type_oxidation_number numb 1 1 0.0000 0.0000 _atom_type_scat_dispersion_real numb 4 1 0.0170 0.0000 null 1 1 null 1 1 _atom_site_label char 1 2 s _atom_site_fract_x numb 6 2 0.2020 0.0000 _atom_site_fract_y numb 6 2 0.7980 0.0000 _atom_site_fract_z numb 6 2 0.9167 0.0000 _atom_site_U_iso_or_equiv numb 7 2 0.0300 0.0030 _atom_site_thermal_displace_type char 15 2 anisotropic Uij _atom_site_calc_flag null 1 2 _atom_site_calc_attached_atom null 1 2 _atom_site_type_symbol char 1 2 s _atom_site_type_symbol char 1 2 o _atom_site_type_symbol char 1 2 c _atom_site_type_symbol char 1 2 s _rubish_here null 1 2 _atom_site_type_symbol char 1 2 o _atom_site_type_symbol char 1 2 c _atom_site_type_symbol char 1 2 s _symmetry_space_group_name_Hall char 9 0 P_2ac_2ab _atom_site_type_symbol char 1 2 s _atom_site_type_symbol char 1 2 o _atom_site_type_symbol char 1 2 c _atom_site_type_symbol char 1 2 s null 1 2 _atom_site_aniso_label char 1 3 s _atom_site_aniso_U_11 numb 7 3 0.0350 0.0040 _atom_site_aniso_U_22 numb 7 3 0.0250 0.0030 _atom_site_aniso_U_33 numb 7 3 0.0250 0.0030 _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 _atom_site_aniso_U_13 numb 6 3 0.0000 0.0000 _atom_site_aniso_U_23 numb 6 3 0.0000 0.0000 _atom_site_aniso_type_symbol char 1 3 s _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 _atom_site_aniso_U_12 numb 7 3 0.0130 0.0010 null 1 3 null 1 3 null 1 3 null 1 3 null 1 3