data_BaHfIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   4.52
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfIn2
_chemical_formula_sum   'Ba1 Hf1 In2'
_cell_volume   124.36
_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  0.0  0.0  0.87  1.0
  Hf  Hf1  1  0.78  0.26  0.43  1.0
  In  In2  1  0.0  0.0  0.38  1.0
  In  In3  1  0.78  0.26  0.62  1.0

data_BaHfIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.52
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfIn2
_chemical_formula_sum   'Ba1 Hf1 In2'
_cell_volume   124.36
_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  0.0  0.0  0.87  1.0
  Hf  Hf1  1  0.78  0.26  0.43  1.0
  In  In2  1  0.0  0.0  0.38  1.0
  In  In3  1  0.78  0.26  0.62  1.0

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