data_[Li2Ti2Tl2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3227]
_cell_length_b [3.6362]
_cell_length_c [9.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiTiTlS3]
_chemical_formula_sum '[Li2 Ti2 Tl2 S6]'
_cell_volume [259.3064]
_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  2  0.0659  0.2500  0.6113  1.0
  Ti  Ti1  2  0.3206  0.7500  0.8425  1.0
  Tl  Tl2  2  0.2275  0.2500  0.2529  1.0
  S  S3  2  0.1372  0.2500  0.8815  1.0
  S  S4  2  0.2272  0.7500  0.5715  1.0
  S  S5  2  0.4690  0.7500  0.1387  1.0
]