data_Hf2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   8.35
_cell_angle_alpha   22.5
_cell_angle_beta   22.5
_cell_angle_gamma   22.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuMo
_chemical_formula_sum   'Hf2 Cu1 Mo1'
_cell_volume   74.83
_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
  Hf  Hf1  1  0.0  0.0  0.12  1.0
  Hf  Hf2  1  0.0  0.0  0.29  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.21  1.0

data_Hf2CuMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.26
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   103.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2CuMo
_chemical_formula_sum   'Hf4 Cu2 Mo2'
_cell_volume   149.66
_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
  Hf  Hf0  2  -0.0  0.0  0.71  1.0
  Hf  Hf1  2  -0.0  0.0  0.88  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  -0.0  0.0  0.79  1.0

Hf Hf Cu Mo
Hf Hf Cu Mo 0 3 o o o 0 2 o o o 1 3 o o o 