data_[Ba12Li2Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9249]
_cell_length_b [10.8796]
_cell_length_c [9.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6LiTl2]
_chemical_formula_sum '[Ba12 Li2 Tl4]'
_cell_volume [872.9847]
_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  4  0.0441  0.5271  0.8086  1.0
  Ba  Ba1  4  0.2813  0.2227  0.0746  1.0
  Ba  Ba2  4  0.3169  0.6633  0.5521  1.0
  Li  Li3  2  0.5000  0.0000  0.5000  1.0
  Tl  Tl4  4  0.3507  0.5379  0.2158  1.0
]