#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005026.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_1005026
_chemical_name_systematic
;
Lanthanum dicalcium germanium tetrasulfide trichloride
;
_chemical_formula_structural       'La Ca2 Ge S4 Cl3'
_chemical_formula_sum              'Ca2 Cl3 Ge La S4'
_publ_section_title
;
Synthesis and structure of a new quinary sulfide halide: La Ca2 Ge S4
Cl3
;
loop_
_publ_author_name
  'Gitzendanner, R L'
  'DiSalvo, F J'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    35
_journal_year                      1996
_journal_page_first                2623
_journal_page_last                 2626
_cell_length_a                     9.7311(14)
_cell_length_b                     9.7311(14)
_cell_length_c                     6.3366(13)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       519.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ca2+   2.000
  Ge4+   4.000
  Cl1-  -1.000
  S2-   -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
  La1   La3+   6 c 0.8118(1) 0.1882(1) 0.0720(1) 0.333  0 d
  Ca1   Ca2+   6 c 0.8118(1) 0.1882(1) 0.0720(1) 0.667  0 d
  Ge1   Ge4+   2 b 0.3333 0.6667 .0000(2) 1.  0 d
  Cl1   Cl1-   6 c 0.1222(1) 0.8778(1) 0.1670(4) 1.  0 d
  S1    S2-    2 b 0.3333 0.6667 0.3501(5) 1.  0 d
  S2    S2-    6 c 0.5459(1) 0.4541(1) 0.3608(3) 1.  0 d
_refine_ls_R_factor_all            0.028