data_[Zr20Tl4Zn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.3937]
_cell_length_b [7.3937]
_cell_length_c [12.5041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr5TlZn2]
_chemical_formula_sum '[Zr20 Tl4 Zn8]'
_cell_volume [683.5581]
_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  0.1551  0.3449  0.3485  1.0
  Zr  Zr1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.0000  0.2500  1.0
  Zn  Zn3  8  0.1366  0.3634  0.0000  1.0
]