data_Ni3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   8.24
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Br
_chemical_formula_sum   'Ni12 Br4'
_cell_volume   216.45
_cell_formula_units_Z   4
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  Ni4  1  0.41  0.18  0.89  1.0
  Ni  Ni5  1  0.84  0.06  0.97  1.0
  Ni  Ni6  1  0.65  0.18  0.88  1.0
  Ni  Ni7  1  0.08  0.06  0.95  1.0
  Ni  Ni8  1  0.29  0.24  0.19  1.0
  Ni  Ni9  1  0.44  0.01  0.11  1.0
  Ni  Ni10  1  0.05  0.13  0.74  1.0
  Ni  Ni11  1  0.2  0.11  0.66  1.0
  Ni  Ni12  1  0.2  0.01  0.66  1.0
  Ni  Ni13  1  0.05  0.24  0.74  1.0
  Ni  Ni14  1  0.44  0.11  0.11  1.0
  Ni  Ni15  1  0.29  0.13  0.19  1.0
  Br  Br0  1  0.02  0.18  0.52  1.0
  Br  Br1  1  0.22  0.06  0.45  1.0
  Br  Br2  1  0.27  0.18  0.4  1.0
  Br  Br3  1  0.47  0.06  0.32  1.0

data_Ni3Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.49
_cell_length_b   5.85
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ni3Br
_chemical_formula_sum   'Ni12 Br4'
_cell_volume   216.45
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.09  0.05  0.44  1.0
  Ni  Ni1  2  0.3  0.81  0.61  1.0
  Ni  Ni2  2  0.3  0.81  0.51  1.0
  Ni  Ni3  2  0.34  0.03  0.44  1.0
  Ni  Ni4  2  0.45  0.74  0.39  1.0
  Ni  Ni5  2  0.45  0.74  0.49  1.0
  Br  Br6  2  0.28  0.6  0.56  1.0
  Br  Br7  2  0.48  0.52  0.44  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Br Br Br Br