data_[Zr8In16]
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 [I4_1/amd]
_cell_length_a [4.4410]
_cell_length_b [4.4410]
_cell_length_c [27.5494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ZrIn2]
_chemical_formula_sum '[Zr8 In16]'
_cell_volume [543.3404]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.0778  1.0
  In  In1  8  0.0000  0.0000  0.2511  1.0
  In  In2  8  0.0000  0.0000  0.4127  1.0
]