data_[Ba4Li2Ca2Tl12]
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
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7696]
_cell_length_b [7.4428]
_cell_length_c [8.1946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LiCaTl6]
_chemical_formula_sum '[Ba4 Li2 Ca2 Tl12]'
_cell_volume [685.3484]
_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  0.2239  0.0000  0.6748  1
  Li  Li1  2  0.0000  0.0000  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Tl  Tl3  8  0.0515  0.2726  0.8477  1
  Tl  Tl4  4  0.2345  0.0000  0.2000  1
]