data_global
_chemical_name_mineral 'Pyrrhotite'
loop_
_publ_author_name
'Tokonami M'
'Nishiguchi K'
'Morimoto N'
_journal_name_full 'American Mineralogist'
_journal_volume 57
_journal_year 1972
_journal_page_first 1066
_journal_page_last 1080
_publ_section_title
;
 Crystal structure of a monoclinic pyrrhotite (Fe7S8)
;
_database_code_amcsd 288
_chemical_formula_sum 'Fe7 S8'
_cell_length_a 11.902
_cell_length_b 6.859
_cell_length_c 22.787
_cell_angle_alpha 90.0
_cell_angle_beta 90.43
_cell_angle_gamma 90.0
_cell_volume 1860.183
_exptl_crystal_density_diffrn  4.624
_symmetry_space_group_name_H-M 'F 1 2/d 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1   0.3809  0.35  -0.0063  0.01191
Fe2   0.3816  0.366  0.1234  0.01127
Fe3   0.3587  0.3975  0.2501  0.0095
Fe4   0.375  0.3528  0.375  0.01786
S1   0.2061  0.366  -0.0618  0.00988
S2   0.5418  0.3833  0.0598  0.00773
S3   0.2096  0.3858  0.1805  0.00633
S4   0.5428  0.3645  0.3087  0.00823