data_BaNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   7.73
_cell_angle_alpha   30.44
_cell_angle_beta   30.44
_cell_angle_gamma   30.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Cl
_chemical_formula_sum   'Ba1 Ni2 Cl1'
_cell_volume   105.23
_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  0.0  0.0  0.84  1.0
  Ni  Ni2  1  0.0  0.0  0.11  1.0
  Ni  Ni3  1  0.0  0.0  0.86  1.0
  Cl  Cl1  1  0.0  0.0  0.36  1.0

data_BaNi2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.03
_cell_length_b   4.06
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNi2Cl
_chemical_formula_sum   'Ba2 Ni4 Cl2'
_cell_volume   210.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.16  1.0
  Ni  Ni1  2  0.0  0.0  0.14  1.0
  Ni  Ni2  2  0.0  0.0  0.89  1.0
  Cl  Cl3  2  0.0  0.0  0.64  1.0

Ba Ni Ni Cl
Ba Ni Ni Cl 0 2 o o o 0 1 o o + 1 2 o o - 1 3 o o o 