data_global
_chemical_name_mineral 'Berthierite'
loop_
_publ_author_name
'Bente K'
'Edenharter A'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 185 
_journal_year 1989
_journal_page_first 31
_journal_page_last 33
_publ_section_title
;
 Rontgenographische strukturanalyse von MnSb2S4 und strukturverfeinerung
 von berthierit, FeSb2S4
;
_database_code_amcsd 0010987
_chemical_formula_sum 'Fe Sb2 S4'
_cell_length_a 11.423
_cell_length_b 14.174
_cell_length_c 3.765
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 609.590
_exptl_crystal_density_diffrn      4.659
_symmetry_space_group_name_H-M 'P n a m'
loop_
_space_group_symop_operation_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   0.31710   0.33520   0.25000
Sb1   0.14470   0.06290   0.25000
Sb2   0.03880   0.38560   0.75000
S1   0.19550   0.27030   0.75000
S2   0.42160   0.18410   0.25000
S3   0.22350   0.49440   0.25000
S4   0.45030   0.40430   0.75000
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 0.01520 0.01435 0.01659 0.00082 0.00000 0.00000
Sb1 0.02115 0.01812 0.01702 -0.00082 0.00000 0.00000
Sb2 0.01587 0.01700 0.01659 -0.00082 0.00000 0.00000
S1 0.01454 0.01659 0.01343 0.00082 0.00000 0.00000
S2 0.01653 0.01924 0.01163 0.00082 0.00000 0.00000
S3 0.01256 0.01710 0.01537 0.00000 0.00000 0.00000
S4 0.01520 0.01313 0.01544 -0.00082 0.00000 0.00000