#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008007
_chemical_name_systematic          'IRON TETRATHIOGERMANATE'
_chemical_formula_structural       'FE2 GE S4'
_chemical_formula_sum              'Fe2 Ge S4'
_publ_section_title
;
Polyhedral deformations in olivine-type compounds and the crystal
structure of Fe~2~ Si S~4~ and Fe~2~ Ge S~4~
;
loop_
_publ_author_name
  'Vincent, H'
  'Bertaut, E'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                1749
_journal_page_last                 1755
_cell_length_a                     12.467(2)
_cell_length_b                     7.213(1)
_cell_length_c                     5.902(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       530.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  S2-   -2.000
  Ge4+   4.000
  Fe2+   2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  S1    S2-    4 c 0.4076(2) 0.25 0.7113(3) 1.  0 d
  S2    S2-    4 c 0.5729(1) 0.25 0.2441(3) 1.  0 d
  S3    S2-    8 d 0.3325(1) 0.0099(5) 0.2520(2) 1.  0 d
  Ge1   Ge4+   4 c 0.4110(2) 0.25 0.0832(4) 1.  0 d
  Fe1   Fe2+   4 a 0. 0. 0. 1.  0 d
  Fe2   Fe2+   4 c 0.2294(1) 0.25 0.5067(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  S1    0.0084(9) 0. 0.0005(8) 0.0093(9) 0. 0.0073(9)
  S2    0.0060(8) 0. 0.0002(8) 0.0108(9) 0. 0.0098(9)
  S3    0.0092(6) -0.0021(5) 0.0002(5) 0.0097(6) -0.0020(6) 0.0089(6)
  Ge1   0.0062(4) 0. 0.0003(4) 0.0079(4) 0. 0.0058(4)
  Fe1   0.0092(6) 0.0012(50) .0000(5) 0.0097(6) -0.0005(6) 0.0092(6)
  Fe2   0.0069(6) 0. -0.0003(5) 0.0105(6) 0. 0.0103(6)
_refine_ls_R_factor_all            0.044