data_[Li4Tl4Te4S12]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9229]
_cell_length_b [13.8293]
_cell_length_c [10.5441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiTlTeS3]
_chemical_formula_sum '[Li4 Tl4 Te4 S12]'
_cell_volume [572.0256]
_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  4  0.0000  0.4391  0.7500  1.0
  Tl  Tl1  4  0.0000  0.2795  0.2500  1.0
  Te  Te2  4  0.0000  0.0000  0.0000  1.0
  S  S3  8  0.0000  0.3705  0.5390  1.0
  S  S4  4  0.0000  0.0442  0.7500  1.0
]