We made a CIF file for olivine in the Pnma space group.
data_Olivine _audit_creation_method 'manual editing' _chemical_name_systematic ; Forsterite ; _chemical_formula_sum '(Mg2) Si O4' _cell_length_a 10.1902 _cell_length_b 5.9783 _cell_length_c 4.7534 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 289.58 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_description 'Mg' 'Mg' 'Si' 'Si' 'O' 'O' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_z _atom_site_fract_x _atom_site_fract_y _atom_site_occupancy Mg1 'Mg' 0.00000 0.00000 0.00000 1.00000 Mg2 'Mg' 0.99090 0.27650 0.25000 1.00000 Si 'Si' 0.42780 0.09480 0.25000 1.00000 O1 'O' 0.76700 0.09250 0.25000 1.00000 O2 'O' 0.21540 0.44810 0.25000 1.00000 O3 'O' 0.28100 0.16400 0.03350 1.00000
But it do not work right. Some atoms are in double in the unit cell.
Here is the correction :
data_global _chemical_name_mineral 'Forsterite' loop_ _publ_author_name 'Miyake M' 'Nakamura H' 'Kojima H' 'Marumo F' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 594 _journal_page_last 598 _publ_section_title ; ; _database_code_amcsd 0001089 _chemical_formula_sum 'Mg2 Si O4' _cell_length_c 4.779 _cell_length_a 10.277 _cell_length_b 5.995 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 294.437 _exptl_crystal_density_diffrn 4.271 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_z _atom_site_fract_x _atom_site_fract_y _atom_site_occupancy Mg1 0.00000 0.00000 0.00000 1.0000 Mg2 0.99090 0.27650 0.25000 1.0000 Si 0.42780 0.09480 0.25000 1.00000 O1 0.76700 0.09250 0.25000 1.00000 O2 0.21540 0.44810 0.25000 1.00000 O3 0.28100 0.16400 0.03350 1.00000
But it has problem to run on PolyXSim. Here is the last correction, which give a correct crystal structure and can be read by PolyXSim.
data_Olivine _audit_creation_method 'manual editing' _chemical_name_systematic ; Forsterite ; _chemical_formula_sum '(Mg2) Si O4' _cell_length_a 10.1902 _cell_length_b 5.9783 _cell_length_c 4.7534 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 289.58 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P n m a' _space_group_IT_number 62 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' '-x, y+1/2, -z' 'x, -y+1/2, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_type_symbol _atom_type_description 'Mg' 'Mg' 'Si' 'Si' 'O' 'O' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_type_symbol Mg1 1.0 0.000000 0.000000 0.000000 1.000000 Mg Mg2 1.0 0.276500 0.250000 0.990900 1.000000 Mg Si 1.0 0.094800 0.250000 0.427800 1.000000 Si O1 1.0 0.092500 0.250000 0.767000 1.000000 O O2 1.0 0.448100 0.250000 0.215400 1.000000 O O3 1.0 0.164000 0.033500 0.281000 1.000000 O