data_[Pa4Tl8Cu4S20]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9611]
_cell_length_b [17.8571]
_cell_length_c [13.4251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PaTl2CuS5]
_chemical_formula_sum '[Pa4 Tl8 Cu4 S20]'
_cell_volume [949.6140]
_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
[
  Pa  Pa0  4  0.0000  0.1972  0.0074  1
  Tl  Tl1  4  0.0000  0.0785  0.3933  1
  Tl  Tl2  4  0.0000  0.1099  0.6869  1
  Cu  Cu3  4  0.0000  0.4267  0.4210  1
  S  S4  4  0.0000  0.0521  0.0164  1
  S  S5  4  0.0000  0.2857  0.6343  1
  S  S6  4  0.0000  0.3034  0.3723  1
  S  S7  4  0.0000  0.3517  0.9990  1
  S  S8  4  0.0000  0.4839  0.7934  1
]