The crystal structure described by BaNiS2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing BaS5 square pyramids. Ni(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms. In the second S site, S(2) is bonded to five equivalent Ba(1) and one Ni(1) atom to form a mixture of edge and corner-sharing SBa5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_BaNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.421
_cell_length_b   4.421
_cell_length_c   8.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.364
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.000  0.500  0.198  1.0
  Ba  Ba1  1  0.500  0.000  0.802  1.0
  Ni  Ni2  1  0.500  0.000  0.415  1.0
  Ni  Ni3  1  0.000  0.500  0.585  1.0
  S  S4  1  0.500  0.500  0.500  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.000  0.158  1.0
  S  S7  1  0.000  0.500  0.842  1.0
[/CIF]
.
The crystal structure described by BaNiS2 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to five equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing BaS5 square pyramids. Ni(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms. In the second S site, S(2) is bonded to five equivalent Ba(1) and one Ni(1) atom to form a mixture of edge and corner-sharing SBa5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_BaNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.421
_cell_length_b   4.421
_cell_length_c   8.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.364
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.000  0.500  0.198  1.0
  Ba  Ba1  1  0.500  0.000  0.802  1.0
  Ni  Ni2  1  0.500  0.000  0.415  1.0
  Ni  Ni3  1  0.000  0.500  0.585  1.0
  S  S4  1  0.500  0.500  0.500  1.0
  S  S5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.500  0.000  0.158  1.0
  S  S7  1  0.000  0.500  0.842  1.0
[/CIF]
.