data_[Li12Tl4As8]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3927]
_cell_length_b [7.9281]
_cell_length_c [13.4229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li3TlAs2]
_chemical_formula_sum '[Li12 Tl4 As8]'
_cell_volume [467.4607]
_cell_formula_units_Z [4]
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  8  0.0000  0.2902  0.1773  1
  Li  Li1  4  0.0000  0.1698  0.5000  1
  Tl  Tl2  4  0.0000  0.5000  0.3572  1
  As  As3  4  0.0000  0.0000  0.3136  1
  As  As4  4  0.0000  0.1565  0.0000  1
]