data_BaHf2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   131.17
_cell_angle_beta   131.17
_cell_angle_gamma   71.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2In
_chemical_formula_sum   'Ba1 Hf2 In1'
_cell_volume   106.14
_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
  Ba  Ba0  1  0.38  0.0  0.34  1.0
  Hf  Hf1  1  0.0  0.0  0.68  1.0
  Hf  Hf2  1  0.0  0.38  0.34  1.0
  In  In3  1  0.0  0.0  0.0  1.0

data_BaHf2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.76
_cell_angle_alpha   114.42
_cell_angle_beta   114.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2In
_chemical_formula_sum   'Ba1 Hf2 In1'
_cell_volume   106.14
_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
  Ba  Ba0  1  0.66  0.0  0.04  1.0
  Hf  Hf1  1  0.04  0.38  0.04  1.0
  Hf  Hf2  1  0.32  0.0  0.32  1.0
  In  In3  1  0.0  0.0  0.0  1.0

Ba Hf Hf In
Ba Hf Hf In 0 3 o o o 1 3 o o + 2 3 o o o 