data_[Li21Tl3Ag36]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.2652]
_cell_length_b [10.2652]
_cell_length_c [12.4148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li7TlAg12]
_chemical_formula_sum '[Li21 Tl3 Ag36]'
_cell_volume [1132.9288]
_cell_formula_units_Z [3]
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  18  0.0192  0.1953  0.8063  1.0
  Li  Li1  3  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Ag  Ag3  18  0.0149  0.4433  0.6967  1.0
  Ag  Ag4  18  0.0745  0.8216  0.4202  1.0
]