data_[Li24Ca16Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.4333]
_cell_length_b [10.0730]
_cell_length_c [17.6112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Li3Ca2Tl]
_chemical_formula_sum '[Li24 Ca16 Tl8]'
_cell_volume [1318.6528]
_cell_formula_units_Z [8]
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  16  0.0000  0.2452  0.4156  1.0
  Li  Li1  8  0.0000  0.0000  0.1696  1.0
  Ca  Ca2  8  0.2488  0.0000  0.5000  1.0
  Ca  Ca3  8  0.2500  0.2500  0.2500  1.0
  Tl  Tl4  8  0.0000  0.0000  0.3339  1.0
]