data_NiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48
_cell_length_b   8.48
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBr3
_chemical_formula_sum   'Ni4 Br12'
_cell_volume   402.38
_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  Ni12  1  0.0  0.0  0.23  1.0
  Ni  Ni13  1  0.0  0.0  0.0  1.0
  Ni  Ni14  1  0.24  0.45  0.85  1.0
  Ni  Ni15  1  0.0  0.89  0.62  1.0
  Br  Br0  1  0.88  0.67  0.23  1.0
  Br  Br1  1  0.88  0.67  0.0  1.0
  Br  Br2  1  0.12  0.67  0.23  1.0
  Br  Br3  1  0.24  0.0  0.23  1.0
  Br  Br4  1  0.24  0.0  0.0  1.0
  Br  Br5  1  0.12  0.67  0.0  1.0
  Br  Br6  1  0.68  0.44  0.85  1.0
  Br  Br7  1  0.56  0.9  0.62  1.0
  Br  Br8  1  0.32  0.44  0.85  1.0
  Br  Br9  1  0.0  0.8  0.85  1.0
  Br  Br10  1  0.24  0.54  0.62  1.0
  Br  Br11  1  0.92  0.9  0.62  1.0

data_NiBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.47
_cell_length_b   8.48
_cell_length_c   8.48
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiBr3
_chemical_formula_sum   'Ni4 Br12'
_cell_volume   402.38
_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  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.23  0.0  0.0  1.0
  Ni  Ni2  1  0.62  0.0  0.89  1.0
  Ni  Ni3  1  0.85  0.24  0.45  1.0
  Br  Br4  1  -0.0  0.12  0.67  1.0
  Br  Br5  1  -0.0  0.88  0.67  1.0
  Br  Br6  1  0.0  0.24  0.0  1.0
  Br  Br7  1  0.23  0.12  0.67  1.0
  Br  Br8  1  0.23  0.24  0.0  1.0
  Br  Br9  1  0.23  0.88  0.67  1.0
  Br  Br10  1  0.62  0.24  0.54  1.0
  Br  Br11  1  0.62  0.56  0.9  1.0
  Br  Br12  1  0.62  0.92  0.9  1.0
  Br  Br13  1  0.85  0.0  0.8  1.0
  Br  Br14  1  0.85  0.32  0.44  1.0
  Br  Br15  1  0.85  0.68  0.44  1.0

Ni Ni Ni Ni Br Br Br Br Br Br Br Br Br Br Br Br
Ni Ni Ni Ni Br Br Br Br Br Br Br Br Br Br Br Br 0 1 o o o 2 12 o o o 2 14 o o o 3 15 - o o 3 13 o o o 4 5 o o o 5 13 + o - 5 10 o o - 6 9 o o o 7 8 o o o 11 14 o o o 11 15 o o o 12 14 o o o 