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CrystalMaker Guide: CIF Data Files

The Crystallographic Interchange File format is a universal file format for all kinds of crystallographic data.

The Crystallographic Interchange File format is increasingly being used for distributing crystallographic information. It has a rather complex format, with new options being added all the time (however, the basic rules for CIF formatting are very strict). CrystalMaker ignores most of the command options, and extracts the basic crystallographic information.

A "typical" CIF file that CrystalMaker can read is listed below:-

data_ICSD-8096 _audit_creation_date 95-08-03 _audit_creation_method 'generated by RETRIEVE 2.0' _database_code_ICSD '8096' _chemical_name_systematic 'Silicon diphosphate - A IV' _chemical_formula_structural 'Si P2 O7' _chemical_formula_sum 'O7 P2 Si'

_publ_section_title ; Refinement of the crystal structure of silicon diphosphate, Si P~2~ O~7~ AIV - a phase with six-coordinated silicon ; _publ_author_name 'Hesse, K F' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM 'ACBCA' _journal_volume 35 _journal_year 1979 _journal_page_first 724 _journal_page_last 725 _cell_length_a 4.713(1) _cell_length_b 11.987(2) _cell_length_c 7.628(2) _cell_angle_alpha 90 _cell_angle_beta 91.2(2) _cell_angle_gamma 90 _cell_volume 430.85 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Si4+1 4 e 0.21950(40) 0.85050(20) 0.34740(30) 1.000 0 d P5+1 4 e 0.79910(40) 0.51820(20) 0.19620(20) 1.000 0 d P5+2 4 e 0.72030(40) 0.69700(20) 0.44830(30) 1.000 0 d O2-1 4 e 0.70730(100) 0.57250(40) 0.37430(60) 1.000 0 d O2-2 4 e 0.08050(100) 0.46450(40) 0.23640(60) 1.000 0 d O2-3 4 e 0.57880(100) 0.43500(40) 0.14120(60) 1.000 0 d O2-4 4 e 0.83490(100) 0.61090(40) 0.06510(60) 1.000 0 d O2-5 4 e 0.62240(90) 0.68730(40) 0.63150(60) 1.000 0 d O2-6 4 e 0.02150(100) 0.73640(40) 0.43030(60) 1.000 0 d O2-7 4 e 0.51530(90) 0.76240(40) 0.33790(60) 1.000 0 d _refine_ls_R_factor_all 0.05

Please note that CrystalMaker uses symmetry operators (general equivalent positions) in preference to any spacegroup symbols included in the CIF file.

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