data_[Li3Mg21Tl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.8657]
_cell_length_b [13.8657]
_cell_length_c [9.5739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiMg7Tl12]
_chemical_formula_sum '[Li3 Mg21 Tl36]'
_cell_volume [1594.0627]
_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  3  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  18  0.0726  0.5918  0.6105  1.0
  Mg  Mg2  3  0.0000  0.0000  0.5000  1.0
  Tl  Tl3  18  0.0234  0.7758  0.5589  1.0
  Tl  Tl4  18  0.0279  0.8689  0.2361  1.0
]