data_NbBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   139.92
_cell_angle_beta   139.92
_cell_angle_gamma   57.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBMo2
_chemical_formula_sum   'Nb1 B1 Mo2'
_cell_volume   57.65
_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  Nb3  1  0.0  0.0  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.78  0.0  0.27  1.0
  Mo  Mo2  1  0.0  0.78  0.27  1.0

data_NbBMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   118.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbBMo2
_chemical_formula_sum   'Nb2 B2 Mo4'
_cell_volume   115.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.45  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  4  0.39  0.39  0.51  1.0

Nb B Mo Mo
Nb B Mo Mo 0 2 - o o 0 3 o - o 0 1 o o + 0 1 o o o 1 2 - o o 1 3 o - o 2 3 + - o 