data_[Ba2Tl4Ge2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5721]
_cell_length_b [7.9623]
_cell_length_c [13.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTl2GeCl6]
_chemical_formula_sum '[Ba2 Tl4 Ge2 Cl12]'
_cell_volume [659.8950]
_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
  Tl  Tl1  4  0.2194  0.5703  0.7447  1.0
  Ge  Ge2  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  4  0.1100  0.7110  0.4391  1.0
  Cl  Cl4  4  0.2288  0.1808  0.4390  1.0
  Cl  Cl5  4  0.3504  0.5384  0.2306  1.0
]