data_NbCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   16.14
_cell_angle_beta   16.14
_cell_angle_gamma   16.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuMo2
_chemical_formula_sum   'Nb1 Cu1 Mo2'
_cell_volume   63.34
_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  0.5  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.41  1.0
  Mo  Mo2  1  0.0  0.0  0.59  1.0

data_NbCuMo2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.76
_cell_length_b   2.75
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   99.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   NbCuMo2
_chemical_formula_sum   'Nb2 Cu2 Mo4'
_cell_volume   126.68
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.5  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  4  0.0  0.0  0.41  1.0

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