data_[Ba4Ti2Tl6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3150]
_cell_length_b [14.4255]
_cell_length_c [8.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ti(TlTe2)3]
_chemical_formula_sum '[Ba4 Ti2 Tl6 Te12]'
_cell_volume [903.4584]
_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  0.0000  0.3345  0.0000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1649  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Te  Te4  8  0.2138  0.1377  0.2207  1.0
  Te  Te5  4  0.2015  0.0000  0.7733  1.0
]