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 = 11 K
;
_database_code_amcsd 20604
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe7 S8'
_cell_length_a 11.8656
_cell_length_b 6.8482
_cell_length_c 12.8958
_cell_angle_alpha 90.0
_cell_angle_beta 118.075
_cell_angle_gamma 90.0
_cell_volume 924.584
_exptl_crystal_density_diffrn  4.651
_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   0.1268  0.103  0.9902  0.01191
Fe2   0.256  0.119  0.2469  0.01191
Fe3   0.361  0.144  0.5047  0.01191
Fe4   0.0  0.378  0.25  0.01191
S1   0.905  0.125  0.884  0.01191
S2   0.349  0.126  0.114  0.01191
S3   0.854  0.126  0.139  0.01191
S4   0.601  0.131  0.619  0.01191