# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'FeS2'
_chemical_formula_sum 'Fe S2'

loop_
_publ_author_name
 'P. Bayliss'
_journal_name_full_name
;
 American Mineralogist
;
_journal_volume 74
_journal_year 1989
_journal_page_first 1168
_journal_page_last 1176
_publ_Section_title
;
 Crystal chemistry and crystallography of some minerals within the pyrite group
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'Pyrite (FeS$_{2}$, Low-temperature) Structure'
_aflow_proto 'AB2_oP12_29_a_2a'
_aflow_params 'a,b/a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3}'
_aflow_params_values '5.4179557747,1.0,1.0,0.5049,0.2419,0.0,0.615,0.135,0.3834,0.615,0.635,0.1134'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP12'

_cell_length_a    5.4179557747
_cell_length_b    5.4179557747
_cell_length_c    5.4179557747
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P c a 21"
_symmetry_Int_Tables_number 29
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-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   4 a 0.50490 0.24190 0.00000 1.00000
S1  S    4 a 0.61500 0.13500 0.38340 1.00000
S2  S    4 a 0.61500 0.63500 0.11340 1.00000
