data_HfSi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   3.97
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   101.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Mo
_chemical_formula_sum   'Hf1 Si2 Mo1'
_cell_volume   64.16
_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  0.88  0.0  0.77  1.0
  Si  Si2  1  0.99  0.99  0.29  1.0
  Si  Si3  1  0.78  0.99  0.24  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_HfSi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.97
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   101.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Mo
_chemical_formula_sum   'Hf1 Si2 Mo1'
_cell_volume   64.16
_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  0.88  0.0  0.77  1.0
  Si  Si1  1  0.78  0.99  0.24  1.0
  Si  Si2  1  0.99  0.99  0.29  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

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