data_9000061
_chemical_name 'Berthierite'
loop_
_publ_author_name
'Buerger M J'
'Hahn T'
_journal_name_full "American Mineralogist"
_journal_volume 39
_journal_year 1954
_journal_page_first 319
_journal_page_last 319
_publ_section_title
;
 The crystal structure of berthierite, FeSb2S4
;
_chemical_formula_sum 'Fe Sb2 S4'
_cell_length_a 11.44
_cell_length_b 14.12
_cell_length_c 3.76
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 607.363
_symmetry_space_group_name_H-M 'P n a m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe   0.31400   0.33500   0.25000
Sb1   0.14500   0.06400   0.25000
Sb2   0.03600   0.38500   0.75000
S1   0.19700   0.27200   0.75000
S2   0.42800   0.18600   0.25000
S3   0.22900   0.49400   0.25000
S4   0.45200   0.40500   0.75000