data_CaHfIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   5.39
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfIn2
_chemical_formula_sum   'Ca1 Hf1 In2'
_cell_volume   97.06
_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
  Ca  Ca0  1  0.25  0.0  0.26  1.0
  Hf  Hf1  1  0.19  0.7  0.61  1.0
  In  In2  1  0.87  0.0  0.96  1.0
  In  In3  1  0.89  0.7  0.83  1.0

data_CaHfIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.39
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfIn2
_chemical_formula_sum   'Ca1 Hf1 In2'
_cell_volume   97.06
_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
  Ca  Ca0  1  0.25  0.0  0.26  1.0
  Hf  Hf1  1  0.19  0.7  0.61  1.0
  In  In2  1  0.87  0.0  0.96  1.0
  In  In3  1  0.89  0.7  0.83  1.0

Ca Hf In In
Ca Hf In In 0 1 o - o 0 2 - o - 1 3 - o o 2 3 o - o 