data_NiBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   3.55
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   98.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBBr2
_chemical_formula_sum   'Ni1 B1 Br2'
_cell_volume   92.52
_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  0.71  0.0  0.04  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.93  0.77  0.59  1.0
  Br  Br2  1  0.49  0.77  0.48  1.0

data_NiBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.29
_cell_length_c   6.14
_cell_angle_alpha   98.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBBr2
_chemical_formula_sum   'Ni1 B1 Br2'
_cell_volume   92.52
_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  0.29  0.96  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.23  0.07  0.41  1.0
  Br  Br3  1  0.23  0.51  0.52  1.0

Ni B Br Br