data_Nb3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   157.81
_cell_angle_beta   157.81
_cell_angle_gamma   31.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni2
_chemical_formula_sum   'Nb3 Ni2'
_cell_volume   73.05
_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  0.0  0.08  1.0
  Nb  Nb1  1  0.0  0.0  0.32  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.16  1.0
  Ni  Ni4  1  0.0  0.0  0.24  1.0

data_Nb3Ni2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   105.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb3Ni2
_chemical_formula_sum   'Nb6 Ni4'
_cell_volume   146.09
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.68  1.0
  Nb  Nb2  2  0.0  0.0  0.92  1.0
  Ni  Ni3  2  0.0  0.0  0.76  1.0
  Ni  Ni4  2  0.0  0.0  0.84  1.0

Nb Nb Nb Ni Ni
Nb Nb Nb Ni Ni 0 2 o o o 0 3 o o o 1 4 o o o 3 4 o o o 