data_whoops_a_daisy _audit.creation_method 'using CIFtbx' _audit_creation_extra1 using_CIFtbx #< not in dictionary _audit_creation_extra2 'Terry O'Connell' #< not in dictionary _audit_creation_extra3 'Terry O"Connell' #< not in dictionary _audit_creation_record #< not in dictionary ;Text data may be entered like this or in a loop. ; # This is a comment after a text block _cell_measurement_temperature 293 _cell_volume 1759(13) _cell_length_junk 8.75354 #< not in dictionary _cell_length_c 19.737(3) # Short comment _cell.measurement_temperature 293 #< not in dictionary _cell.volume 1759(13) _cell.length_junk 8.7535355352431 #< not in dictionary _cell.length_c 19.737(3) loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type_number_in_cell_double #< not in dictionary _atom_type_number_in_cell_single #< not in dictionary a 1.00(10) 8.64523 8.64523 a_again 1.00(10) -.864523 -.864523 a_again 1.00(10) -864523 -864523 ab 2.0(2) 17.29046 17.2905 ab_again 2.0(2) -1.729046 -1.72905 ab_again 2.0(2) -1729046 -172905E1 abc 3.0(3) 25.93569 25.9357 abc_again 3.0(3) -2.593569 -2.59357 abc_again 3.0(3) -2593569 -259357E1 abcd 4.0(4) 34.58092 34.5809 abcd_again 4.0(4) -3.458092 -3.45809 abcd_again 4.0(4) -3458092 -345809E1 abcde 5.0(5) 43.22615 43.2262 abcde_again 5.0(5) -4.322615 -4.32262 abcde_again 5.0(5) -4322615 -432262E1 abcdef 6.0(6) 51.87138 51.8714 abcdef_again 6.0(6) -5.187138 -5.18714 abcdef_again 6.0(6) -5187138 -518714E1 abcdefg 7.0(7) 60.51661 60.5166 abcdefg_again 7.0(7) -6.051661 -6.05166 abcdefg_again 7.0(7) -6051661 -605166E1 abcdefgh 8.0(8) 69.16184 69.1618 abcdefgh_again 8.0(8) -6.916184 -6.91618 abcdefgh_again 8.0(8) -6916184 -691618E1 abcdefghi 9.0(9) 77.80707 77.8071 abcdefghi_again 9.0(9) -7.780707 -7.78071 abcdefghi_again 9.0(9) -7780707 -778071E1 abcdefghij 10.0(10) 86.4523 86.4523 abcdefghij_again 10.0(10) -8.64523 -8.64523 abcdefghij_again 10.0(10) -8645230 -864523E1 loop_ _atom_type.symbol _atom_type.oxidation_number _some_silly_text #< not in dictionary a 1.00(10) ;Hi Ho the diddly oh! ; ab 2.0(2) ;Hi Ho the diddly oh! ; abc 3.0(3) ;Hi Ho the diddly oh! ; loop_ _atom_type.symbol abcdefghijklmnopqrs abcdefghijklmnopqrst abcdefghijklmnopqrstu