# 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 of a weakly anisotropic pyrite
;

# Found in  AMS Database

_aflow_proto 'AB2_cP12_205_a_c' 
_aflow_params 'a,x2' 
_aflow_params_values '5.417,0.3851' 
_aflow_Strukturbericht 'C2' 
_aflow_Pearson 'cP12' 

_symmetry_space_group_name_Hall "-P 2ac 2ab 3 Pa(-3)"
_symmetry_space_group_name_H-M "P a -3"
_symmetry_Int_Tables_number 205

_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
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 y,z,x
6 y+1/2,-z+1/2,-x
7 -y,z+1/2,-x+1/2
8 -y+1/2,-z,x+1/2
9 z,x,y
10 z+1/2,-x+1/2,-y
11 -z,x+1/2,-y+1/2
12 -z+1/2,-x,y+1/2
13 -x,-y,-z
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z+1/2
16 x+1/2,y,-z+1/2
17 -y,-z,-x
18 -y+1/2,z+1/2,x
19 y,-z+1/2,x+1/2
20 y+1/2,z,-x+1/2
21 -z,-x,-y
22 -z+1/2,x+1/2,y
23 z,-x+1/2,y+1/2
24 z+1/2,x,-y+1/2
 
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   4 a 0.00000 0.00000 0.00000 1.00000
S1  S    8 c 0.38510 0.38510 0.38510 1.00000
