data_[Li2Ca2Tl2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [P4_2nm]
_cell_length_a [6.3222]
_cell_length_b [6.3222]
_cell_length_c [11.9481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [LiCaTlCl6]
_chemical_formula_sum '[Li2 Ca2 Tl2 Cl12]'
_cell_volume [477.5751]
_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
[
  Li  Li0  2  0.0000  0.0000  0.6661  1.0
  Ca  Ca1  2  0.0000  0.0000  0.9972  1.0
  Tl  Tl2  2  0.0000  0.0000  0.3338  1.0
  Cl  Cl3  4  0.1888  0.8112  0.5029  1.0
  Cl  Cl4  4  0.1998  0.8002  0.1731  1.0
  Cl  Cl5  4  0.2001  0.7999  0.8254  1.0
]