data_NbMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   9.3
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo3
_chemical_formula_sum   'Nb4 Mo12'
_cell_volume   266.36
_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  Nb12  1  0.01  0.97  0.84  1.0
  Nb  Nb13  1  0.66  0.32  0.15  1.0
  Nb  Nb14  1  0.67  0.97  0.23  1.0
  Nb  Nb15  1  0.32  0.32  0.54  1.0
  Mo  Mo0  1  0.07  0.32  0.23  1.0
  Mo  Mo1  1  0.34  0.26  0.28  1.0
  Mo  Mo2  1  0.34  0.68  0.28  1.0
  Mo  Mo3  1  0.32  0.62  0.97  1.0
  Mo  Mo4  1  0.32  0.03  0.97  1.0
  Mo  Mo5  1  0.6  0.97  0.54  1.0
  Mo  Mo6  1  0.73  0.32  0.83  1.0
  Mo  Mo7  1  0.01  0.26  0.41  1.0
  Mo  Mo8  1  0.01  0.68  0.41  1.0
  Mo  Mo9  1  0.98  0.62  0.1  1.0
  Mo  Mo10  1  0.98  0.03  0.1  1.0
  Mo  Mo11  1  0.26  0.97  0.14  1.0

data_NbMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.33
_cell_length_b   5.38
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbMo3
_chemical_formula_sum   'Nb4 Mo12'
_cell_volume   266.36
_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  0.01  0.54  0.32  1.0
  Nb  Nb1  2  0.34  0.15  0.32  1.0
  Mo  Mo2  2  0.07  0.14  0.68  1.0
  Mo  Mo3  2  0.32  0.41  0.38  1.0
  Mo  Mo4  2  0.32  0.41  0.97  1.0
  Mo  Mo5  2  0.34  0.72  0.03  1.0
  Mo  Mo6  2  0.34  0.72  0.62  1.0
  Mo  Mo7  2  0.4  0.54  0.68  1.0

Nb Nb Nb Nb Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Nb Nb Nb Nb Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 14 - + + 1 5 o o o 1 10 o o - 2 9 o o o 2 14 o + o 3 5 o o o 4 11 o o o 4 5 o o o 6 7 o o - 6 12 o o o 7 13 - o + 8 15 o - + 12 13 - o o 14 15 + - o 