data_Hf3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.25
_cell_length_b   10.25
_cell_length_c   10.25
_cell_angle_alpha   18.09
_cell_angle_beta   18.09
_cell_angle_gamma   18.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3In
_chemical_formula_sum   'Hf3 In1'
_cell_volume   90.72
_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  0.73  1.0
  Hf  Hf1  1  0.0  0.0  0.12  1.0
  Hf  Hf2  1  0.0  0.0  0.52  1.0
  In  In3  1  0.0  0.0  0.0  1.0

data_Hf3In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   3.22
_cell_length_c   10.25
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3In
_chemical_formula_sum   'Hf6 In2'
_cell_volume   181.44
_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  0.88  1.0
  Hf  Hf1  2  0.0  0.0  0.27  1.0
  Hf  Hf2  2  0.0  0.0  0.48  1.0
  In  In3  2  0.0  0.0  0.0  1.0

Hf Hf Hf In
Hf Hf Hf In 0 2 o o o 1 3 o o o 