data_[Hf4Zr12In4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0955]
_cell_length_b [5.2402]
_cell_length_c [5.4728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfZr3In]
_chemical_formula_sum '[Hf4 Zr12 In4]'
_cell_volume [460.1924]
_cell_formula_units_Z [4]
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  4  0.2432  0.0000  0.8097  1
  Zr  Zr1  4  0.0477  0.0000  0.7738  1
  Zr  Zr2  4  0.1461  0.5000  0.7046  1
  Zr  Zr3  4  0.1561  0.0000  0.2904  1
  In  In4  4  0.0570  0.5000  0.2106  1
]