data_Hf2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SiMo
_chemical_formula_sum   'Hf2 Si1 Mo1'
_cell_volume   72.22
_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  0.69  0.69  0.11  1.0
  Hf  Hf1  1  0.0  0.0  0.7  1.0
  Si  Si3  1  0.0  0.0  0.55  1.0
  Mo  Mo2  1  0.69  0.69  0.46  1.0

data_Hf2SiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2SiMo
_chemical_formula_sum   'Hf4 Si2 Mo2'
_cell_volume   144.43
_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  0.7  1.0
  Hf  Hf1  2  0.19  0.5  0.11  1.0
  Si  Si2  2  0.0  0.0  0.55  1.0
  Mo  Mo3  2  0.19  0.5  0.46  1.0

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