data_NbNi6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   5.06
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi6Mo
_chemical_formula_sum   'Nb1 Ni6 Mo1'
_cell_volume   96.9
_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  0.53  0.95  1.0
  Ni  Ni1  1  0.0  0.0  0.01  1.0
  Ni  Ni2  1  0.12  0.53  0.45  1.0
  Ni  Ni3  1  0.12  0.24  0.8  1.0
  Ni  Ni4  1  0.12  0.82  0.8  1.0
  Ni  Ni5  1  0.0  0.24  0.73  1.0
  Ni  Ni6  1  0.0  0.82  0.73  1.0
  Mo  Mo7  1  0.12  0.0  0.58  1.0

data_NbNi6Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.51
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi6Mo
_chemical_formula_sum   'Nb1 Ni6 Mo1'
_cell_volume   96.9
_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  0.05  0.47  1.0
  Ni  Ni1  1  0.0  0.27  0.18  1.0
  Ni  Ni2  1  0.0  0.27  0.76  1.0
  Ni  Ni3  1  0.0  0.99  0.0  1.0
  Ni  Ni4  1  0.88  0.2  0.18  1.0
  Ni  Ni5  1  0.88  0.2  0.76  1.0
  Ni  Ni6  1  0.88  0.55  0.47  1.0
  Mo  Mo7  1  0.88  0.42  0.0  1.0

Nb Ni Ni Ni Ni Ni Ni Mo
Nb Ni Ni Ni Ni Ni Ni Mo 0 5 o o o 0 3 o o o 0 6 o o o 0 4 o o o 0 2 o o + 0 2 o o o 1 6 o - - 1 4 o - - 1 5 o o - 1 3 o o - 2 5 o o o 2 6 o o o 2 3 o o o 2 7 o + o 2 4 o o o 3 5 o o o 4 6 o o o 4 7 o + o 5 7 o o o 6 7 o + o 