data_global
_chemical_name_mineral 'Pyrite'
loop_
_publ_author_name
'Bayliss P'
_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
;
_database_code_amcsd 606
_chemical_formula_sum 'Fe S2'
_cell_length_a 5.4166
_cell_length_b 5.4166
_cell_length_c 5.4166
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 158.921
_exptl_crystal_density_diffrn  5.015
_symmetry_space_group_name_H-M 'P 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1   0.001  0.002  0.003
Fe2   0.4966  0.0001  0.5036
Fe3   0.5001  0.502  0.0011
Fe4   -0.0006  0.5013  0.5038
S1   0.3857  0.3832  0.384
S2   0.1149  0.6114  0.8846
S3   0.8854  0.1157  0.6143
S4   0.6153  0.8865  0.1141
S5   0.6151  0.6132  0.6137
S6   0.8854  0.3818  0.1149
S7   0.1147  0.8856  0.3841
S8   0.3857  0.1161  0.8842
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1   0.00342  0.00357  0.00253  0.0  0.0  0.00059
Fe2   0.00386  0.00386  0.00282  0.0003  -0.00045  -0.00015
Fe3   0.00386  0.00312  0.00327  0.00104  -0.0003  -0.00045
Fe4   0.00386  0.00386  0.00238  0.00015  -0.0003  -0.00015
S1   0.00297  0.00268  0.00059  -0.00104  -0.00045  -0.00059
S2   0.00565  0.01026  0.00743  0.0003  -0.00015  -0.00104
S3   0.00505  0.00015  -0.0003  -0.00015  -0.00059  -0.00059
S4   0.0058  0.01115  0.0058  -0.00045  -0.00119  -0.00149
S5   0.0052  0.00684  0.00728  0.0003  -0.0003  0.0
S6   0.00386  -0.00074  -0.0003  0.0  -0.00045  0.0003
S7   0.0052  0.00847  0.00803  0.00015  -0.00045  -0.00015
S8   0.00208  -0.00059  0.00163  0.00059  0.00015  0.00059