data_HfSi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   19.42
_cell_angle_beta   19.42
_cell_angle_gamma   19.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Mo
_chemical_formula_sum   'Hf1 Si2 Mo1'
_cell_volume   66.48
_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  0.0  0.06  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.66  1.0
  Mo  Mo1  1  0.0  0.0  0.24  1.0

data_HfSi2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   101.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSi2Mo
_chemical_formula_sum   'Hf2 Si4 Mo2'
_cell_volume   132.97
_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  0.94  1.0
  Si  Si1  2  0.0  0.0  0.34  1.0
  Si  Si2  2  0.0  0.0  1.0  1.0
  Mo  Mo3  2  0.0  0.0  0.76  1.0

Hf Si Si Mo