data_Nb3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   10.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Mo
_chemical_formula_sum   'Nb12 Mo4'
_cell_volume   287.31
_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  0.58  0.45  0.0  1.0
  Nb  Nb5  1  0.58  0.45  0.17  1.0
  Nb  Nb6  1  0.0  0.62  0.76  1.0
  Nb  Nb7  1  0.57  0.1  0.76  1.0
  Nb  Nb8  1  0.4  0.81  0.59  1.0
  Nb  Nb9  1  0.83  0.0  0.0  1.0
  Nb  Nb10  1  0.83  0.0  0.17  1.0
  Nb  Nb11  1  0.42  0.45  0.0  1.0
  Nb  Nb12  1  0.42  0.45  0.17  1.0
  Nb  Nb13  1  0.43  0.1  0.76  1.0
  Nb  Nb14  1  0.26  0.81  0.59  1.0
  Nb  Nb15  1  0.83  0.29  0.59  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.17  1.0
  Mo  Mo2  1  0.0  0.27  0.59  1.0
  Mo  Mo3  1  0.83  0.63  0.76  1.0

data_Nb3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   10.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Mo
_chemical_formula_sum   'Nb12 Mo4'
_cell_volume   287.31
_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  Nb0  1  0.0  0.62  0.76  1.0
  Nb  Nb1  1  0.26  0.81  0.59  1.0
  Nb  Nb2  1  0.4  0.81  0.59  1.0
  Nb  Nb3  1  0.42  0.45  0.0  1.0
  Nb  Nb4  1  0.42  0.45  0.17  1.0
  Nb  Nb5  1  0.43  0.1  0.76  1.0
  Nb  Nb6  1  0.57  0.1  0.76  1.0
  Nb  Nb7  1  0.58  0.45  0.0  1.0
  Nb  Nb8  1  0.58  0.45  0.17  1.0
  Nb  Nb9  1  0.83  0.0  0.0  1.0
  Nb  Nb10  1  0.83  0.0  0.17  1.0
  Nb  Nb11  1  0.83  0.29  0.59  1.0
  Mo  Mo12  1  0.0  0.0  0.0  1.0
  Mo  Mo13  1  0.0  0.0  0.17  1.0
  Mo  Mo14  1  0.0  0.27  0.59  1.0
  Mo  Mo15  1  0.83  0.63  0.76  1.0

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