data_Ni3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55
_cell_length_b   3.78
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3B
_chemical_formula_sum   'Ni3 B1'
_cell_volume   38.55
_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  Ni1  1  0.27  0.0  0.93  1.0
  Ni  Ni2  1  0.27  0.89  0.39  1.0
  Ni  Ni3  1  0.0  0.89  0.31  1.0
  B  B0  1  0.0  0.0  0.06  1.0

data_Ni3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   3.78
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3B
_chemical_formula_sum   'Ni3 B1'
_cell_volume   38.55
_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  0.89  0.31  1.0
  Ni  Ni1  1  0.27  0.0  0.93  1.0
  Ni  Ni2  1  0.27  0.89  0.39  1.0
  B  B3  1  0.0  0.0  0.06  1.0

Ni Ni Ni B
Ni Ni Ni B 0 3 o o + 1 2 o o o 