data_Nb3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   9.46
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Mo
_chemical_formula_sum   'Nb12 Mo4'
_cell_volume   285.95
_cell_formula_units_Z   4
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  Nb4  1  0.08  0.37  0.6  1.0
  Nb  Nb5  1  0.37  0.15  0.01  1.0
  Nb  Nb6  1  0.37  0.58  0.01  1.0
  Nb  Nb7  1  0.46  0.88  0.69  1.0
  Nb  Nb8  1  0.46  0.31  0.69  1.0
  Nb  Nb9  1  0.74  0.1  0.92  1.0
  Nb  Nb10  1  0.9  0.37  0.43  1.0
  Nb  Nb11  1  0.19  0.15  0.67  1.0
  Nb  Nb12  1  0.19  0.58  0.67  1.0
  Nb  Nb13  1  0.28  0.88  0.34  1.0
  Nb  Nb14  1  0.28  0.31  0.34  1.0
  Nb  Nb15  1  0.57  0.1  0.75  1.0
  Mo  Mo0  1  0.17  0.1  0.45  1.0
  Mo  Mo1  1  0.66  0.37  0.78  1.0
  Mo  Mo2  1  0.99  0.1  0.58  1.0
  Mo  Mo3  1  0.48  0.37  0.9  1.0

data_Nb3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.35
_cell_length_b   5.64
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb3Mo
_chemical_formula_sum   'Nb12 Mo4'
_cell_volume   285.95
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.17  0.96  0.08  1.0
  Nb  Nb1  2  0.17  0.96  0.65  1.0
  Nb  Nb2  2  0.25  0.58  0.13  1.0
  Nb  Nb3  2  0.42  0.76  0.13  1.0
  Nb  Nb4  2  0.49  0.87  0.35  1.0
  Nb  Nb5  2  0.49  0.87  0.92  1.0
  Mo  Mo6  2  0.28  0.84  0.87  1.0
  Mo  Mo7  2  0.4  0.67  0.87  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Mo Mo Mo Mo