#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005012.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_1005012
_chemical_name_systematic          'Barium cobalt sulfide (6/25/27)'
_chemical_formula_structural       'Ba6 Co25 S27'
_chemical_formula_sum              'Ba6 Co25 S27'
_publ_section_title
;
Synthesis, structure and properties of Ba~6~Co~25~S~27~: a perovskite-
like superstructure of Co~8~S~6~ and Ba~6~S clusters
;
loop_
_publ_author_name
  'Snyder, G J'
  'Badding, M E'
  'DiSalvo, F J'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    31
_journal_year                      1992
_journal_page_first                2107
_journal_page_last                 2110
_cell_length_a                     10.033(3)
_cell_length_b                     10.033(3)
_cell_length_c                     10.033(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1009.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m -3 m'
_symmetry_Int_Tables_number        221
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '-x,-z,-y'
  '-y,-x,-z'
  '-z,-y,-x'
  '-x,y,z'
  '-y,z,x'
  '-z,x,y'
  '-x,z,y'
  '-y,x,z'
  '-z,y,x'
  'x,-y,z'
  'y,-z,x'
  'z,-x,y'
  'x,-z,y'
  'y,-x,z'
  'z,-y,x'
  'x,y,-z'
  'y,z,-x'
  'z,x,-y'
  'x,z,-y'
  'y,x,-z'
  'z,y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Co2+   1.680
  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
  Ba1   Ba2+   6 f 0.5 0.5 0.19603(6) 1.  0 d
  Co1   Co2+  24 m 0.13220(5) 0.36218(7) 0.13220(5) 1.  0 d
  Co2   Co2+   1 a 0. 0. 0. 1.  0 d
  S1    S2-    1 b 0.5 0.5 0.5 1.  0 d
  S2    S2-    6 e 0. 0.2361(2) 0. 1.  0 d
  S3    S2-    8 g 0.2767(1) 0.2767(1) 0.2767(1) 1.  0 d
  S4    S2-   12 h 0. 0.5 0.2462(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
  Ba1   0.017(1) 0. 0. 0.017(1) 0. 0.012(1)
  Co1   0.014(1) -0.001(1) .000(1) 0.018(1) -0.001(1) 0.014(1)
  Co2   0.012(1) 0. 0. 0.012(1) 0. 0.012(1)
  S1    0.015(1) 0. 0. 0.015(1) 0. 0.015(1)
  S2    0.014(1) 0. 0. 0.012(1) 0.16(1) 0.014(1)
  S3    0.016(1) 0.003(1) 0.003(1) 0.016(1) 0.003(1) 0.016(1)
  S4    0.015(1) 0. 0. 0.015(1) 0. 0.012(1)
_refine_ls_R_factor_all            0.026
_cod_database_code 1005012