data_NiSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.75
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2B
_chemical_formula_sum   'Ni1 Sn2 B1'
_cell_volume   70.28
_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  0.0  0.87  0.71  1.0
  Sn  Sn2  1  0.73  0.87  0.0  1.0
  Sn  Sn3  1  0.73  0.0  0.71  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NiSn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.75
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2B
_chemical_formula_sum   'Ni1 Sn2 B1'
_cell_volume   70.28
_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  0.87  0.71  1.0
  Sn  Sn1  1  0.73  0.0  0.71  1.0
  Sn  Sn2  1  0.73  0.87  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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