data_Hf2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   143.22
_cell_angle_beta   131.6
_cell_angle_gamma   62.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiMo
_chemical_formula_sum   'Hf2 Ni1 Mo1'
_cell_volume   69.46
_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  Hf0  1  0.7  0.0  0.11  1.0
  Hf  Hf1  1  0.0  0.0  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.36  1.0
  Mo  Mo2  1  0.7  0.0  0.53  1.0

data_Hf2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.42
_cell_length_c   5.39
_cell_angle_alpha   114.2
_cell_angle_beta   108.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiMo
_chemical_formula_sum   'Hf2 Ni1 Mo1'
_cell_volume   69.46
_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  Hf0  1  0.15  0.15  0.15  1.0
  Hf  Hf1  1  0.59  0.89  0.59  1.0
  Ni  Ni2  1  0.64  0.64  0.64  1.0
  Mo  Mo3  1  0.17  0.47  0.17  1.0

Hf Hf Ni Mo
Hf Hf Ni Mo 0 2 + o o 1 3 - o o 