data_NiB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB3
_chemical_formula_sum   'Ni2 B6'
_cell_volume   57.4
_cell_formula_units_Z   2
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  Ni6  1  0.0  0.58  0.83  1.0
  Ni  Ni7  1  0.24  0.29  0.48  1.0
  B  B0  1  0.0  0.03  0.48  1.0
  B  B1  1  0.35  0.36  0.48  1.0
  B  B2  1  0.65  0.36  0.48  1.0
  B  B3  1  0.24  0.85  0.83  1.0
  B  B4  1  0.89  0.52  0.83  1.0
  B  B5  1  0.58  0.52  0.83  1.0

data_NiB3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.31
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiB3
_chemical_formula_sum   'Ni2 B6'
_cell_volume   57.4
_cell_formula_units_Z   2
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  0.33  0.12  0.85  1.0
  B  B1  2  0.33  0.23  0.92  1.0
  B  B2  2  0.33  0.54  0.92  1.0
  B  B3  2  0.33  0.88  0.59  1.0

Ni Ni B B B B B B