data_[Cs4Tl4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3124]
_cell_length_b [8.4118]
_cell_length_c [9.0860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTlPS3]
_chemical_formula_sum '[Cs4 Tl4 P4 S12]'
_cell_volume [790.2542]
_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
[
  Cs  Cs0  4  0.1927  0.5000  0.2019  1.0
  Tl  Tl1  4  0.0000  0.3098  0.5000  1.0
  P  P2  4  0.0232  0.0000  0.1424  1.0
  S  S3  8  0.0658  0.7992  0.8494  1.0
  S  S4  4  0.2177  0.0000  0.3198  1.0
]