data_[Li4Mg6Tl16]
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 [C2/m]
_cell_length_a [13.9940]
_cell_length_b [8.5967]
_cell_length_c [5.9494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Mg3Tl8]
_chemical_formula_sum '[Li4 Mg6 Tl16]'
_cell_volume [712.2075]
_cell_formula_units_Z [2]
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  4  0.2073  0.0000  0.3062  1.0
  Mg  Mg1  4  0.0000  0.1786  0.0000  1.0
  Mg  Mg2  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl3  8  0.1269  0.3039  0.4227  1.0
  Tl  Tl4  4  0.1019  0.5000  0.8898  1.0
  Tl  Tl5  4  0.1853  0.0000  0.8188  1.0
]