data_NiB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   33.88
_cell_angle_beta   33.88
_cell_angle_gamma   33.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2Br
_chemical_formula_sum   'Ni1 B2 Br1'
_cell_volume   52.12
_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  0.72  1.0
  B  B0  1  0.0  0.0  0.11  1.0
  B  B1  1  0.0  0.0  0.39  1.0
  Br  Br2  1  0.0  0.0  0.25  1.0

data_NiB2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   109.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiB2Br
_chemical_formula_sum   'Ni2 B4 Br2'
_cell_volume   104.25
_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  0.0  0.0  0.28  1.0
  B  B1  2  -0.0  0.0  0.61  1.0
  B  B2  2  -0.0  0.0  0.89  1.0
  Br  Br3  2  -0.0  0.0  0.75  1.0

Ni B B Br