data_[Ca20Tl4In8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4141]
_cell_length_b [8.4141]
_cell_length_c [14.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5TlIn2]
_chemical_formula_sum '[Ca20 Tl4 In8]'
_cell_volume [1055.0708]
_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
[
  Ca  Ca0  16  0.1707  0.3293  0.1463  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.0000  0.2500  1
  In  In3  8  0.1236  0.3764  0.5000  1
]