data_[Sr8Pa4Mn4S20]
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
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0833]
_cell_length_b [17.2669]
_cell_length_c [12.4792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2PaMnS5]
_chemical_formula_sum '[Sr8 Pa4 Mn4 S20]'
_cell_volume [879.8698]
_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  0.1060  0.6825  1
  Sr  Sr1  4  0.0000  0.1179  0.3271  1
  Pa  Pa2  4  0.0000  0.2014  0.0194  1
  Mn  Mn3  4  0.0000  0.4384  0.4389  1
  S  S4  4  0.0000  0.0473  0.0351  1
  S  S5  4  0.0000  0.2921  0.6652  1
  S  S6  4  0.0000  0.3046  0.3739  1
  S  S7  4  0.0000  0.3549  0.0082  1
  S  S8  4  0.0000  0.4996  0.7736  1
]