data_BaNiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.39
_cell_length_c   3.83
_cell_angle_alpha   74.06
_cell_angle_beta   71.39
_cell_angle_gamma   34.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiCl
_chemical_formula_sum   'Ba1 Ni1 Cl1'
_cell_volume   85.24
_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  0.59  0.81  0.06  1.0
  Ni  Ni2  1  0.59  0.81  0.93  1.0
  Cl  Cl1  1  0.59  0.81  0.7  1.0

data_BaNiCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   11.69
_cell_length_c   3.83
_cell_angle_alpha   90.0
_cell_angle_beta   132.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNiCl
_chemical_formula_sum   'Ba2 Ni2 Cl2'
_cell_volume   170.49
_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  0.03  0.5  0.35  1.0
  Ni  Ni1  2  0.17  0.5  0.48  1.0
  Cl  Cl2  2  0.39  0.5  0.71  1.0

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