data_[Ta16Tl16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8380]
_cell_length_b [9.4795]
_cell_length_c [18.2694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaTlS2]
_chemical_formula_sum '[Ta16 Tl16 S32]'
_cell_volume [1516.7815]
_cell_formula_units_Z [16]
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
[
  Ta  Ta0  8  0.0215  0.1788  0.3268  1
  Ta  Ta1  8  0.2375  0.4399  0.1869  1
  Tl  Tl2  8  0.0742  0.1835  0.5866  1
  Tl  Tl3  8  0.1607  0.4468  0.9098  1
  S  S4  8  0.1018  0.3060  0.0827  1
  S  S5  8  0.1935  0.0632  0.4213  1
  S  S6  8  0.2447  0.1875  0.2547  1
  S  S7  4  0.0000  0.0415  0.7500  1
  S  S8  4  0.0000  0.4060  0.2500  1
]