data_[Li16Tl16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3303]
_cell_length_b [10.4703]
_cell_length_c [14.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiTlSe2]
_chemical_formula_sum '[Li16 Tl16 Se32]'
_cell_volume [1815.8136]
_cell_formula_units_Z [16]
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  8  0.1213  0.3503  0.5593  1
  Li  Li1  8  0.1972  0.5203  0.8625  1
  Tl  Tl2  8  0.0516  0.0021  0.1387  1
  Tl  Tl3  8  0.2409  0.3538  0.1161  1
  Se  Se4  8  0.0272  0.4944  0.9051  1
  Se  Se5  8  0.1250  0.8802  0.0016  1
  Se  Se6  8  0.2376  0.1167  0.2515  1
  Se  Se7  4  0.0000  0.1762  0.7500  1
  Se  Se8  4  0.0000  0.3823  0.2500  1
]