data_NiBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   153.67
_cell_angle_beta   153.67
_cell_angle_gamma   37.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBrCl
_chemical_formula_sum   'Ni1 Br1 Cl1'
_cell_volume   62.89
_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  Ni2  1  0.0  0.0  0.72  1.0
  Br  Br0  1  0.0  0.0  0.6  1.0
  Cl  Cl1  1  0.0  0.0  0.64  1.0

data_NiBrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   108.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiBrCl
_chemical_formula_sum   'Ni2 Br2 Cl2'
_cell_volume   125.78
_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
  Ni  Ni0  2  0.22  0.5  0.72  1.0
  Br  Br1  2  0.1  0.5  0.6  1.0
  Cl  Cl2  2  0.14  0.5  0.64  1.0

Ni Br Cl
Ni Br Cl 0 2 o o o 1 2 o o o 