data_NbNiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   156.1
_cell_angle_beta   156.1
_cell_angle_gamma   34.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiMo
_chemical_formula_sum   'Nb1 Ni1 Mo1'
_cell_volume   44.73
_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  0.0  0.0  0.22  1.0
  Mo  Mo0  1  0.0  0.0  0.18  1.0

data_NbNiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   107.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNiMo
_chemical_formula_sum   'Nb2 Ni2 Mo2'
_cell_volume   89.45
_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  0.99  1.0
  Ni  Ni1  2  0.0  0.0  0.78  1.0
  Mo  Mo2  2  0.0  0.0  0.82  1.0

Nb Ni Mo
Nb Ni Mo 0 2 o o o 1 2 o o o 