data_HfIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn
_chemical_formula_sum   'Hf2 In2'
_cell_volume   123.97
_cell_formula_units_Z   2
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  0.51  0.45  0.42  1.0
  Hf  Hf1  1  0.0  0.9  0.27  1.0
  In  In2  1  0.51  0.45  0.27  1.0
  In  In3  1  0.0  0.9  0.42  1.0

data_HfIn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfIn
_chemical_formula_sum   'Hf2 In2'
_cell_volume   123.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
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  0.25  0.28  0.08  1.0
  In  In1  2  0.25  0.28  0.92  1.0

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