data_NbNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   146.3
_cell_angle_beta   128.08
_cell_angle_gamma   63.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2B
_chemical_formula_sum   'Nb1 Ni2 B1'
_cell_volume   45.02
_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
  Nb  Nb1  1  0.0  0.0  0.01  1.0
  Ni  Ni2  1  0.36  0.0  0.62  1.0
  Ni  Ni3  1  0.0  0.06  0.38  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.12
_cell_length_c   4.71
_cell_angle_alpha   115.96
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2B
_chemical_formula_sum   'Nb1 Ni2 B1'
_cell_volume   45.02
_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
  Nb  Nb0  1  0.0  0.01  0.01  1.0
  Ni  Ni1  1  0.0  0.62  0.26  1.0
  Ni  Ni2  1  0.94  0.32  0.32  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Ni Ni B
Nb Ni Ni B 0 3 o o o 0 2 o o o 1 2 o o o 2 3 o o o 