data_HfSnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnMo2
_chemical_formula_sum   'Hf1 Sn1 Mo2'
_cell_volume   75.27
_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  0.68  0.0  0.1  1.0
  Sn  Sn3  1  0.0  0.0  0.62  1.0
  Mo  Mo1  1  0.0  0.0  0.91  1.0
  Mo  Mo2  1  0.68  0.0  0.92  1.0

data_HfSnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnMo2
_chemical_formula_sum   'Hf1 Sn1 Mo2'
_cell_volume   75.27
_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  0.68  0.0  0.1  1.0
  Sn  Sn1  1  0.0  0.0  0.62  1.0
  Mo  Mo2  1  0.0  0.0  0.91  1.0
  Mo  Mo3  1  0.68  0.0  0.92  1.0

Hf Sn Mo Mo
Hf Sn Mo Mo 0 3 o o - 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 o o o 1 2 o o o 2 3 - o o 