data_Nb3Mo13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   89.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Mo13
_chemical_formula_sum   'Nb3 Mo13'
_cell_volume   260.22
_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  Nb13  1  0.78  0.0  0.03  1.0
  Nb  Nb14  1  0.0  0.0  0.29  1.0
  Nb  Nb15  1  0.6  0.0  0.03  1.0
  Mo  Mo0  1  0.78  0.75  0.78  1.0
  Mo  Mo1  1  0.78  0.0  0.53  1.0
  Mo  Mo2  1  0.78  0.25  0.78  1.0
  Mo  Mo3  1  0.0  0.76  0.52  1.0
  Mo  Mo4  1  0.0  0.24  0.52  1.0
  Mo  Mo5  1  0.0  0.0  0.76  1.0
  Mo  Mo6  1  0.6  0.75  0.78  1.0
  Mo  Mo7  1  0.6  0.0  0.53  1.0
  Mo  Mo8  1  0.6  0.25  0.78  1.0
  Mo  Mo9  1  0.19  0.0  0.28  1.0
  Mo  Mo10  1  0.19  0.77  0.52  1.0
  Mo  Mo11  1  0.19  0.23  0.52  1.0
  Mo  Mo12  1  0.19  0.0  0.76  1.0

data_Nb3Mo13
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.38
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb3Mo13
_chemical_formula_sum   'Nb3 Mo13'
_cell_volume   260.22
_cell_formula_units_Z   1
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  1  0.0  0.0  0.29  1.0
  Nb  Nb1  1  0.6  0.0  0.03  1.0
  Nb  Nb2  1  0.78  0.0  0.03  1.0
  Mo  Mo3  2  -0.0  0.24  0.52  1.0
  Mo  Mo4  2  0.19  0.23  0.52  1.0
  Mo  Mo5  2  0.6  0.25  0.78  1.0
  Mo  Mo6  2  0.78  0.25  0.78  1.0
  Mo  Mo7  1  0.0  0.0  0.76  1.0
  Mo  Mo8  1  0.19  0.0  0.28  1.0
  Mo  Mo9  1  0.19  0.0  0.76  1.0
  Mo  Mo10  1  0.6  0.0  0.53  1.0
  Mo  Mo11  1  0.78  0.0  0.53  1.0

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