data_[Ca2Tl4Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8984]
_cell_length_b [4.1400]
_cell_length_c [8.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(TlCl2)2]
_chemical_formula_sum '[Ca2 Tl4 Cl8]'
_cell_volume [448.4582]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.1420  0.5000  0.6868  1.0
  Cl  Cl2  4  0.0384  0.0000  0.3335  1.0
  Cl  Cl3  4  0.1489  0.5000  0.0641  1.0
]