data_BaHfIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   4.89
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   91.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfIn2
_chemical_formula_sum   'Ba1 Hf1 In2'
_cell_volume   123.1
_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  0.29  0.0  0.36  1.0
  Hf  Hf1  1  0.04  0.45  0.28  1.0
  In  In2  1  0.83  0.0  0.61  1.0
  In  In3  1  0.08  0.45  0.55  1.0

data_BaHfIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.89
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   91.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfIn2
_chemical_formula_sum   'Ba1 Hf1 In2'
_cell_volume   123.1
_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  0.29  0.0  0.36  1.0
  Hf  Hf1  1  0.04  0.45  0.28  1.0
  In  In2  1  0.08  0.45  0.55  1.0
  In  In3  1  0.83  0.0  0.61  1.0

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