data_global
_amcsd_formula_title 'Fe2GeS4'
loop_
_publ_author_name
'Vincent H'
'Bertaut E'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 32 
_journal_year 1976
_journal_page_first 1749
_journal_page_last 1755
_publ_section_title
;
 Polyhedral deformations in olivine-type compounds and the crystal
 structure of Fe2 Si S4 and Fe2 Ge S4
 _cod_database_code 1008007
;
_database_code_amcsd 0015955
_chemical_formula_sum 'S4 Ge Fe2'
_cell_length_a 12.467
_cell_length_b 7.213
_cell_length_c 5.902
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 530.734
_exptl_crystal_density_diffrn      3.912
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1   0.40760   0.25000   0.71130
S2   0.57290   0.25000   0.24410
S3   0.33250   0.00990   0.25200
Ge1   0.41100   0.25000   0.08320
Fe1   0.00000   0.00000   0.00000
Fe2   0.22940   0.25000   0.50670
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
S1 0.00840 0.00930 0.00730 0.00000 0.00050 0.00000
S2 0.00600 0.01080 0.00980 0.00000 0.00020 0.00000
S3 0.00920 0.00970 0.00890 -0.00210 0.00020 -0.00200
Ge1 0.00620 0.00790 0.00580 0.00000 0.00030 0.00000
Fe1 0.00920 0.00970 0.00920 0.00120 0.00000 -0.00050
Fe2 0.00690 0.01050 0.01030 0.00000 -0.00030 0.00000