data_[Li1Zr1Tl2Se4]
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 [P2/m]
_cell_length_a [7.1837]
_cell_length_b [4.0029]
_cell_length_c [7.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiZr(TlSe2)2]
_chemical_formula_sum '[Li1 Zr1 Tl2 Se4]'
_cell_volume [207.9475]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  1  0.5000  0.0000  0.5000  1.0
  Se  Se4  2  0.2250  0.5000  0.2039  1.0
  Se  Se5  2  0.2420  0.0000  0.7884  1.0
]