data_[Li4Ce1Tl5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7087]
_cell_length_b [3.7087]
_cell_length_c [17.8873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li4CeTl5]
_chemical_formula_sum '[Li4 Ce1 Tl5]'
_cell_volume [246.0256]
_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  2  0.0000  0.0000  0.2173  1.0
  Li  Li1  2  0.0000  0.0000  0.4028  1.0
  Ce  Ce2  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  2  0.5000  0.5000  0.1237  1.0
  Tl  Tl4  2  0.5000  0.5000  0.3118  1.0
  Tl  Tl5  1  0.5000  0.5000  0.5000  1.0
]