data_NiBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   3.73
_cell_angle_alpha   91.8
_cell_angle_beta   91.8
_cell_angle_gamma   26.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBBr2
_chemical_formula_sum   'Ni1 B1 Br2'
_cell_volume   86.63
_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  0.29  0.0  0.69  1.0
  B  B0  1  0.49  0.0  0.87  1.0
  Br  Br1  1  0.85  0.0  0.61  1.0
  Br  Br2  1  0.09  0.0  0.15  1.0

data_NiBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.73
_cell_length_c   7.2
_cell_angle_alpha   91.8
_cell_angle_beta   103.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBBr2
_chemical_formula_sum   'Ni1 B1 Br2'
_cell_volume   86.63
_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  0.69  0.29  1.0
  B  B1  1  0.0  0.87  0.49  1.0
  Br  Br2  1  0.0  0.15  0.09  1.0
  Br  Br3  1  0.0  0.61  0.85  1.0

Ni B Br Br