data_[Zr20In12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.4769]
_cell_length_b [8.6035]
_cell_length_c [12.9154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Zr5In3]
_chemical_formula_sum '[Zr20 In12]'
_cell_volume [719.6958]
_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
[
  Zr  Zr0  16  0.2500  0.2500  0.1236  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  In  In2  8  0.0000  0.0000  0.2459  1
  In  In3  4  0.0000  0.0000  0.5000  1
]