data_[Li2Zr4Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [6.9238]
_cell_length_b [11.9952]
_cell_length_c [8.0446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiZr2(TlSe2)3]
_chemical_formula_sum '[Li2 Zr4 Tl6 Se12]'
_cell_volume [640.8995]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  4  0.0000  0.3333  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1619  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2410  0.8256  0.2008  1.0
  Se  Se5  4  0.2195  0.5000  0.1932  1.0
]