data_global
_chemical_name_mineral 'Pyrrhotite'
loop_
_publ_author_name
'Powell A V'
'Vaqueiro P'
'Knight K S'
'Chapon L C'
'Sanchez R D'
_journal_name_full 'Physical Review'
_journal_volume B70 
_journal_year 2004
_journal_page_first 014415
_journal_page_last 12
_publ_section_title
;
 Structure and magnetism in synthetic pyrrhotite Fe7S8:
 A powder neutron-diffraction study
 Note: T = 298 K
;
_database_code_amcsd 0020605
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe7 S8'
_cell_length_a 11.9258
_cell_length_b 6.8822
_cell_length_c 12.9245
_cell_angle_alpha 90
_cell_angle_beta 118.015
_cell_angle_gamma 90
_cell_volume 936.490
_exptl_crystal_density_diffrn      4.592
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1   0.12600   0.09810   0.99080   0.00925
Fe2   0.25600   0.12660   0.24620   0.00925
Fe3   0.35940   0.14010   0.50000   0.00925
Fe4   0.00000   0.39310   0.25000   0.00925
S1   0.89570   0.12280   0.87550   0.00925
S2   0.35310   0.12510   0.12340   0.00925
S3   0.86010   0.12540   0.13780   0.00925
S4   0.60240   0.12410   0.62060   0.00925