data_[Li9Tl9]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.1794]
_cell_length_b [10.1794]
_cell_length_c [17.7415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [LiTl]
_chemical_formula_sum '[Li9 Tl9]'
_cell_volume [1592.0937]
_cell_formula_units_Z [9]
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  6  0.1573  0.5021  0.4533  1
  Li  Li1  3  0.0000  0.6913  0.4346  1
  Tl  Tl2  6  0.1733  0.7177  0.5892  1
  Tl  Tl3  3  0.0000  0.1783  0.4804  1
]