data_[Pa6Tl2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.2363]
_cell_length_b [4.0950]
_cell_length_c [12.8588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pa3TlS6]
_chemical_formula_sum '[Pa6 Tl2 S12]'
_cell_volume [518.6880]
_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
[
  Pa  Pa0  2  0.0277  0.7500  0.1503  1
  Pa  Pa1  2  0.2235  0.7500  0.6897  1
  Pa  Pa2  2  0.3112  0.2500  0.4254  1
  Tl  Tl3  2  0.4141  0.7500  0.0796  1
  S  S4  2  0.0348  0.2500  0.2971  1
  S  S5  2  0.1357  0.2500  0.0569  1
  S  S6  2  0.1407  0.2500  0.5543  1
  S  S7  2  0.2505  0.2500  0.8343  1
  S  S8  2  0.2966  0.7500  0.2816  1
  S  S9  2  0.4189  0.7500  0.5780  1
]