data_NiBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   6.81
_cell_angle_alpha   115.38
_cell_angle_beta   115.38
_cell_angle_gamma   34.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBrCl2
_chemical_formula_sum   'Ni1 Br1 Cl2'
_cell_volume   87.7
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.32  0.0  0.04  1.0
  Cl  Cl1  1  0.63  0.0  0.04  1.0
  Cl  Cl2  1  0.01  0.0  0.04  1.0

data_NiBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.07
_cell_length_c   6.52
_cell_angle_alpha   70.7
_cell_angle_beta   76.82
_cell_angle_gamma   72.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBrCl2
_chemical_formula_sum   'Ni1 Br1 Cl2'
_cell_volume   87.7
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.28  0.04  1.0
  Cl  Cl2  1  0.0  0.59  0.04  1.0
  Cl  Cl3  1  0.0  0.97  0.04  1.0

Ni Br Cl Cl