data_Hf2TaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   137.02
_cell_angle_beta   137.02
_cell_angle_gamma   62.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaMo
_chemical_formula_sum   'Hf2 Ta1 Mo1'
_cell_volume   77.63
_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  0.0  0.03  0.36  1.0
  Hf  Hf1  1  0.03  0.0  0.36  1.0
  Ta  Ta3  1  0.0  0.0  0.73  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Hf2TaMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   121.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2TaMo
_chemical_formula_sum   'Hf4 Ta2 Mo2'
_cell_volume   155.25
_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  4  0.15  0.49  0.66  1.0
  Ta  Ta1  2  0.27  0.0  0.27  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Hf Hf Ta Mo
Hf Hf Ta Mo 0 1 o o o 2 3 o o + 