data_[Ca1Tl2Cd1Cl6]
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
  Cd  1.6900  1.5500  1.0900
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [7.5584]
_cell_length_b [7.5584]
_cell_length_c [5.4092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaTl2CdCl6]
_chemical_formula_sum '[Ca1 Tl2 Cd1 Cl6]'
_cell_volume [309.0208]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.6473  1.0
  Tl  Tl1  2  0.0000  0.5000  0.0514  1.0
  Cd  Cd2  1  0.0000  0.0000  0.6399  1.0
  Cl  Cl3  4  0.2459  0.2459  0.6857  1.0
  Cl  Cl4  1  0.0000  0.0000  0.1605  1.0
  Cl  Cl5  1  0.5000  0.5000  0.1534  1.0
]