data_[Li4Y4Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.5581]
_cell_length_b [4.6716]
_cell_length_c [24.5619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiYTl3]
_chemical_formula_sum '[Li4 Y4 Tl12]'
_cell_volume [523.0156]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.3597  1
  Y  Y1  4  0.0000  0.2500  0.9321  1
  Tl  Tl2  4  0.0000  0.2500  0.2010  1
  Tl  Tl3  4  0.0000  0.2500  0.4626  1
  Tl  Tl4  4  0.0000  0.2500  0.6972  1
]