data_BaNiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiCl2
_chemical_formula_sum   'Ba1 Ni1 Cl2'
_cell_volume   96.85
_cell_formula_units_Z   1
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  0.47  0.47  0.47  1.0
  Ni  Ni3  1  0.64  0.64  0.64  1.0
  Cl  Cl1  1  0.82  0.82  0.82  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_BaNiCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNiCl2
_chemical_formula_sum   'Ba3 Ni3 Cl6'
_cell_volume   290.54
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.53  1.0
  Ni  Ni1  3  0.0  0.0  0.36  1.0
  Cl  Cl2  3  0.0  0.0  -0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.18  1.0

Ba Ni Cl Cl
Ba Ni Cl Cl 0 1 o o o 1 2 o o o 2 3 + + + 
BaNiCl2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. The Ba(1)-Ni(1) bond length is 2.24 Å. All Ba(1)-Cl(1) bond lengths are 2.99 Å. All Ba(1)-Cl(2) bond lengths are 3.42 Å. Ni(1) is bonded in a distorted linear geometry to one Ba(1), one Cl(1), and three equivalent Cl(2) atoms. The Ni(1)-Cl(1) bond length is 2.24 Å. All Ni(1)-Cl(2) bond lengths are 2.99 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ni(1), and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 2.24 Å. In the second Cl site, Cl(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Ni(1), and one Cl(1) atom.