data_[Ba4Zr2Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8685]
_cell_length_b [13.6867]
_cell_length_c [7.7406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Zr(TlSe2)3]
_chemical_formula_sum '[Ba4 Zr2 Tl6 Se12]'
_cell_volume [782.2006]
_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  0.3331  0.0000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1595  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2162  0.1405  0.2188  1.0
  Se  Se5  4  0.2095  0.0000  0.7761  1.0
]