data_global
_chemical_name_mineral 'Pyrite'
loop_
_publ_author_name
'Schmid-Beurmann P'
'Lottermoser W'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 19 
_journal_year 1993
_journal_page_first 571
_journal_page_last 577
_publ_section_title
;
 57Fe-Moessbauer spectra, electronic and crystal structure of members of the CuS2-FeS2
 solid solution series
;
_database_code_amcsd 0007753
_chemical_formula_sum '(Fe.4 Cu.6) S2'
_cell_length_a 5.5624
_cell_length_b 5.5624
_cell_length_c 5.5624
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 172.102
_exptl_crystal_density_diffrn      4.809
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe   0.00000   0.00000   0.00000   0.40000
Cu   0.00000   0.00000   0.00000   0.60000
S   0.39060   0.39060   0.39060   1.00000
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
Fe 0.00987 0.00987 0.00987 -0.00470 -0.00470 -0.00470
Cu 0.00987 0.00987 0.00987 -0.00470 -0.00470 -0.00470
S 0.01035 0.01035 0.01035 -0.00219 -0.00219 -0.00219