data_NiB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   3.74
_cell_angle_alpha   97.87
_cell_angle_beta   97.87
_cell_angle_gamma   51.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB3
_chemical_formula_sum   'Ni1 B3'
_cell_volume   30.0
_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  0.61  0.0  0.85  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.18  0.0  0.5  1.0
  B  B2  1  0.05  0.0  0.19  1.0

data_NiB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.22
_cell_length_c   3.74
_cell_angle_alpha   97.87
_cell_angle_beta   90.0
_cell_angle_gamma   115.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB3
_chemical_formula_sum   'Ni1 B3'
_cell_volume   30.0
_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  0.39  0.15  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.82  0.5  1.0
  B  B3  1  0.0  0.95  0.81  1.0

Ni B B B