data_BaHfIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   8.03
_cell_angle_alpha   155.13
_cell_angle_beta   155.13
_cell_angle_gamma   35.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfIn
_chemical_formula_sum   'Ba1 Hf1 In1'
_cell_volume   91.42
_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  0.08  1.0
  Hf  Hf1  1  0.0  0.0  0.71  1.0
  In  In2  1  0.0  0.0  0.5  1.0

data_BaHfIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHfIn
_chemical_formula_sum   'Ba2 Hf2 In2'
_cell_volume   182.83
_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
  Ba  Ba0  2  0.08  0.0  0.08  1.0
  Hf  Hf1  2  0.21  0.5  0.71  1.0
  In  In2  2  0.0  0.5  0.5  1.0

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