data_[Tl2Sb2P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7105]
_cell_length_b [8.0215]
_cell_length_c [9.8294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlSb(PS3)2]
_chemical_formula_sum '[Tl2 Sb2 P4 S12]'
_cell_volume [528.8646]
_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
[
  Tl  Tl0  2  0.1836  0.2053  0.0156  1.0
  Sb  Sb1  2  0.3209  0.5095  0.4817  1.0
  P  P2  2  0.1937  0.9152  0.3319  1.0
  P  P3  2  0.3002  0.7062  0.1974  1.0
  S  S4  2  0.0708  0.4953  0.7431  1.0
  S  S5  2  0.0946  0.5251  0.2298  1.0
  S  S6  2  0.1785  0.8028  0.5233  1.0
  S  S7  2  0.3313  0.7913  0.0105  1.0
  S  S8  2  0.4023  0.1042  0.3308  1.0
  S  S9  2  0.4430  0.1361  0.6948  1.0
]