data_[K4Ca2Tl10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5623]
_cell_length_b [5.5623]
_cell_length_c [17.4930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2CaTl5]
_chemical_formula_sum '[K4 Ca2 Tl10]'
_cell_volume [541.2184]
_cell_formula_units_Z [2]
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
[
  K  K0  4  0.0000  0.0000  0.2525  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  8  0.0000  0.5000  0.1079  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
]