data_NbNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2B
_chemical_formula_sum   'Nb1 Ni2 B1'
_cell_volume   44.67
_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  0.36  0.36  0.37  1.0
  Ni  Ni2  1  0.0  0.0  0.21  1.0
  Ni  Ni3  1  0.36  0.36  0.79  1.0
  B  B0  1  0.0  0.0  0.69  1.0

data_NbNi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNi2B
_chemical_formula_sum   'Nb2 Ni4 B2'
_cell_volume   89.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.36  0.0  0.37  1.0
  Ni  Ni1  2  0.0  0.0  0.21  1.0
  Ni  Ni2  2  0.36  0.0  0.79  1.0
  B  B3  2  0.0  0.0  0.69  1.0

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