data_[Li1Tl3Cu2Cl9]
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
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.9258]
_cell_length_b [6.9258]
_cell_length_c [8.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiTl3Cu2Cl9]
_chemical_formula_sum '[Li1 Tl3 Cu2 Cl9]'
_cell_volume [352.6789]
_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  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  2  0.3333  0.6667  0.3485  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu3  2  0.3333  0.6667  0.8356  1.0
  Cl  Cl4  6  0.1709  0.3418  0.6795  1.0
  Cl  Cl5  3  0.0000  0.5000  0.0000  1.0
]