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