# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'pyrite'
_chemical_formula_sum 'Fe S2'
 
loop_
_publ_author_name
 'Peter Bayliss'
_journal_name_full
;
American Mineralogist
;
_journal_volume 62
_journal_year 1977
_journal_page_first 1168
_journal_page_last 1172
_publ_Section_title
;
 Crystal structure refinement a weakly anisotropic pyrite
;

_aflow_proto 'AB2_aP12_1_4a_8a' 
_aflow_params 'a,b/a,c/a,\alpha,\beta,\gamma,x1,y1,z1,x2,y2,z2,x3,y3,z3,x4,y4,z4,x5,y5,z5,x6,y6,z6,x7,y7,z7,x8,y8,z8,x9,y9,z9,x10,y10,z10,x11,y11,z11,x12,y12,z12' 
_aflow_params_values '5.417,1.0,1.0,90.0,90.0,90.0,0.001,0.002,0.003,0.4966,0.0001,0.5036,0.5001,0.502,0.0011,-0.0006,0.5013,0.5038,0.3857,0.3832,0.384,0.1149,0.6114,0.8846,0.8854,0.1157,0.6143,0.6153,0.8865,0.1141,0.6151,0.6132,0.6137,0.8854,0.3818,0.1149,0.1147,0.8856,0.3841,0.3857,0.1161,0.8842' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'aP12' 

_symmetry_space_group_name_Hall "P 1"
_symmetry_space_group_name_H-M "P 1"
_symmetry_Int_Tables_number 1

_cell_length_a    5.41700
_cell_length_b    5.41700
_cell_length_c    5.41700
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe   1 a 0.00100  0.00200 0.00300 1.00000
Fe2 Fe   1 a 0.49660  0.00010 0.50360 1.00000
Fe3 Fe   1 a 0.50010  0.50200 0.00110 1.00000
Fe4 Fe   1 a -0.00060 0.50130 0.50380 1.00000
S1  S    1 a 0.38570  0.38320 0.38400 1.00000
S2  S    1 a 0.11490  0.61140 0.88460 1.00000
S3  S    1 a 0.88540  0.11570 0.61430 1.00000
S4  S    1 a 0.61530  0.88650 0.11410 1.00000
S5  S    1 a 0.61510  0.61320 0.61370 1.00000
S6  S    1 a 0.88540  0.38180 0.11490 1.00000
S7  S    1 a 0.11470  0.88560 0.38410 1.00000
S8  S    1 a 0.38570  0.11610 0.88420 1.00000
