data_NbMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96
_cell_length_b   9.96
_cell_length_c   9.96
_cell_angle_alpha   160.85
_cell_angle_beta   160.85
_cell_angle_gamma   27.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2
_chemical_formula_sum   'Nb2 Mo4'
_cell_volume   106.25
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Nb  Nb5  1  0.0  0.66  0.84  1.0
  Mo  Mo0  1  0.66  0.0  0.35  1.0
  Mo  Mo1  1  0.66  0.0  0.33  1.0
  Mo  Mo2  1  0.0  0.0  0.19  1.0
  Mo  Mo3  1  0.0  0.0  0.17  1.0

data_NbMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.96
_cell_angle_alpha   99.57
_cell_angle_beta   99.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2
_chemical_formula_sum   'Nb2 Mo4'
_cell_volume   106.25
_cell_formula_units_Z   2
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  0.82  0.66  0.82  1.0
  Mo  Mo2  1  0.65  0.0  0.3  1.0
  Mo  Mo3  1  0.67  0.0  0.33  1.0
  Mo  Mo4  1  0.81  0.0  0.81  1.0
  Mo  Mo5  1  0.83  0.0  0.83  1.0

Nb Nb Mo Mo Mo Mo
Nb Nb Mo Mo Mo Mo 0 1 o - - 0 5 o o o 0 4 o o o 1 5 o + + 1 4 o + + 2 3 o o o 4 5 o o o 