data_[Sr8Pa4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pa  1.5000  1.8000  1.0400
  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 [4.0566]
_cell_length_b [17.0823]
_cell_length_c [12.5471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2PaCuS5]
_chemical_formula_sum '[Sr8 Pa4 Cu4 S20]'
_cell_volume [869.4770]
_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
[
  Sr  Sr0  4  0.0000  0.1046  0.6848  1
  Sr  Sr1  4  0.0000  0.1114  0.3371  1
  Pa  Pa2  4  0.0000  0.1984  0.0219  1
  Cu  Cu3  4  0.0000  0.4322  0.4284  1
  S  S4  4  0.0000  0.0486  0.0230  1
  S  S5  4  0.0000  0.2943  0.6652  1
  S  S6  4  0.0000  0.2995  0.3785  1
  S  S7  4  0.0000  0.3520  0.0137  1
  S  S8  4  0.0000  0.5000  0.7713  1
]