data_HfZrIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.54
_cell_angle_alpha   100.03
_cell_angle_beta   100.03
_cell_angle_gamma   34.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrIn2
_chemical_formula_sum   'Hf1 Zr1 In2'
_cell_volume   91.3
_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
  Hf  Hf0  1  0.71  0.0  0.72  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.57  0.0  0.37  1.0
  In  In2  1  0.85  0.0  0.08  1.0

data_HfZrIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.46
_cell_length_c   5.54
_cell_angle_alpha   100.03
_cell_angle_beta   90.0
_cell_angle_gamma   107.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrIn2
_chemical_formula_sum   'Hf1 Zr1 In2'
_cell_volume   91.3
_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
  Hf  Hf0  1  0.0  0.29  0.28  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.15  0.92  1.0
  In  In3  1  0.0  0.43  0.63  1.0

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