data_1005034
_chemical_name_systematic          'Barium nickel sulfide (6/25/27)'
_chemical_formula_structural       'Ba6 Ni25 S27'
_chemical_formula_sum              'Ba6 Ni25 S27'
_publ_section_title                'Structure and properties of Ba6 Ni25 S27'
loop_
_publ_author_name
  'Gelabert, M C'
  'Ho, M H'
  'Malik, A-S'
  'DiSalvo, F J'
  'Deniard, P'
  'Brec, R'
_journal_name_full                 'Chemistry - A European Journal'
_journal_coden_ASTM                CEUJED
_journal_volume                    3
_journal_year                      1997
_journal_page_first                1884
_journal_page_last                 1889
_journal_issue                     11
_cell_length_a                     10.0565(2)
_cell_length_b                     10.0565(2)
_cell_length_c                     10.0565(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1017.0
_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
  Ni2+   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 0.1945(2) 1.  0 d
  Ni1   Ni2+   1 a 0. 0. 0. 1.  0 d
  Ni2   Ni2+  24 m 0.1360(2) 0.3562(2) 0.1360(2) 1.  0 d
  S1    S2-    1 b 0.5 0.5 0.5 1.  0 d
  S2    S2-    6 e 0. 0.2377(5) 0. 1.  0 d
  S3    S2-    8 g 0.2822(3) 0.2822(3) 0.2822(3) 1.  0 d
  S4    S2-   12 h 0. 0.5 0.2416(4) 1.  0 d
_refine_ls_R_factor_all            0.063