data_[Ba2Ca2Tl4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P2_1/c]
_cell_length_a [7.5770]
_cell_length_b [8.0627]
_cell_length_c [13.3461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCa(TlCl3)2]
_chemical_formula_sum '[Ba2 Ca2 Tl4 Cl12]'
_cell_volume [671.8880]
_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
[
  Ba  Ba0  2  0.5000  0.0000  0.0000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2770  0.0674  0.2537  1.0
  Cl  Cl3  4  0.1111  0.0471  0.7348  1.0
  Cl  Cl4  4  0.2410  0.7107  0.5670  1.0
  Cl  Cl5  4  0.3539  0.1800  0.5571  1.0
]