data_[Ba4Tl4Sn6]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5541]
_cell_length_b [5.0760]
_cell_length_c [7.9138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Tl2Sn3]
_chemical_formula_sum '[Ba4 Tl4 Sn6]'
_cell_volume [480.8570]
_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  0.1367  0.0000  0.7743  1.0
  Tl  Tl1  4  0.1660  0.0000  0.2497  1.0
  Sn  Sn2  4  0.0940  0.5000  0.4233  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
]