data_[Li6Ca1Tl2]
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 [P-3m1]
_cell_length_a [4.8126]
_cell_length_b [4.8126]
_cell_length_c [9.0770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li6CaTl2]
_chemical_formula_sum '[Li6 Ca1 Tl2]'
_cell_volume [182.0657]
_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  0.1560  1
  Li  Li1  2  0.3333  0.6667  0.3580  1
  Li  Li2  2  0.3333  0.6667  0.0627  1
  Ca  Ca3  1  0.0000  0.0000  0.5000  1
  Tl  Tl4  2  0.3333  0.6667  0.7399  1
]