data_[Ba4Tl8Te4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2]
_cell_length_a [12.6907]
_cell_length_b [12.8664]
_cell_length_c [8.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaTl2TeS4]
_chemical_formula_sum '[Ba4 Tl8 Te4 S16]'
_cell_volume [1044.4653]
_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
[
  Ba  Ba0  4  0.2409  0.2464  0.7347  1.0
  Tl  Tl1  4  0.0064  0.4863  0.7662  1.0
  Tl  Tl2  4  0.2248  0.2425  0.2253  1.0
  Te  Te3  4  0.0487  0.9748  0.8005  1.0
  S  S4  4  0.0060  0.2714  0.7483  1.0
  S  S5  4  0.0096  0.7907  0.7638  1.0
  S  S6  4  0.2135  0.9957  0.7512  1.0
  S  S7  4  0.2167  0.9923  0.1746  1.0
]