data_HfSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   2.87
_cell_angle_alpha   101.37
_cell_angle_beta   101.37
_cell_angle_gamma   116.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiMo2
_chemical_formula_sum   'Hf1 Si1 Mo2'
_cell_volume   65.61
_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  0.77  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.85  0.77  0.33  1.0
  Mo  Mo2  1  0.85  0.23  0.33  1.0

data_HfSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.2
_cell_length_c   5.25
_cell_angle_alpha   116.97
_cell_angle_beta   101.37
_cell_angle_gamma   98.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiMo2
_chemical_formula_sum   'Hf1 Si1 Mo2'
_cell_volume   65.61
_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  0.77  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.1  0.77  0.62  1.0
  Mo  Mo3  1  0.56  0.23  0.08  1.0

Hf Si Mo Mo