data_NbMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2
_chemical_formula_sum   'Nb3 Mo6'
_cell_volume   158.25
_cell_formula_units_Z   3
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  Nb6  1  0.0  0.0  0.0  1.0
  Nb  Nb7  1  0.0  0.79  0.12  1.0
  Nb  Nb8  1  0.28  0.89  0.12  1.0
  Mo  Mo0  1  0.21  0.36  0.12  1.0
  Mo  Mo1  1  0.28  0.99  0.0  1.0
  Mo  Mo2  1  0.57  0.0  0.12  1.0
  Mo  Mo3  1  0.49  0.32  0.12  1.0
  Mo  Mo4  1  0.45  0.0  0.0  1.0
  Mo  Mo5  1  0.56  0.69  0.0  1.0

data_NbMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2
_chemical_formula_sum   'Nb3 Mo6'
_cell_volume   158.25
_cell_formula_units_Z   3
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  0.0  0.0  1.0
  Nb  Nb1  1  0.12  0.0  0.79  1.0
  Nb  Nb2  1  0.12  0.28  0.89  1.0
  Mo  Mo3  1  -0.0  0.28  0.99  1.0
  Mo  Mo4  1  -0.0  0.45  0.0  1.0
  Mo  Mo5  1  -0.0  0.56  0.69  1.0
  Mo  Mo6  1  0.12  0.21  0.36  1.0
  Mo  Mo7  1  0.12  0.49  0.32  1.0
  Mo  Mo8  1  0.12  0.57  0.0  1.0

Nb Nb Nb Mo Mo Mo Mo Mo Mo
Nb Nb Nb Mo Mo Mo Mo Mo Mo 0 1 o - o 0 3 o o o 0 8 - - o 1 4 o o o 1 2 o o o 2 4 o o o 2 6 o + o 2 7 o + o 3 6 o o o 3 8 o o o 4 6 o + o 4 7 o + o 5 7 o o o 5 6 o o o 5 8 o - o 6 8 o o o 6 7 o o o 7 8 o - o 