data_[Tl4P4H4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2087]
_cell_length_b [7.0935]
_cell_length_c [6.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlPHS3]
_chemical_formula_sum '[Tl4 P4 H4 S12]'
_cell_volume [557.2071]
_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
[
  Tl  Tl0  4  0.2123  0.5000  0.2091  1.0
  P  P1  4  0.0293  0.0000  0.1775  1.0
  H  H2  4  0.0000  0.2262  0.5000  1.0
  S  S3  8  0.0484  0.2403  0.7553  1.0
  S  S4  4  0.1993  0.0000  0.2781  1.0
]