data_[Tl3Sn3P6S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0210]
_cell_length_b [6.0210]
_cell_length_c [27.9856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TlSn(PS4)2]
_chemical_formula_sum '[Tl3 Sn3 P6 S24]'
_cell_volume [878.6284]
_cell_formula_units_Z [3]
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
[
  Tl  Tl0  3  -0.0000  0.0000  0.5000  1
  Sn  Sn1  3  0.0000  0.0000  0.0000  1
  P  P2  6  0.0000  0.0000  0.2564  1
  S  S3  18  0.0065  0.3536  0.0565  1
  S  S4  6  0.0000  0.0000  0.1844  1
]