data_[Pa4Sb4S16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0393]
_cell_length_b [8.9397]
_cell_length_c [7.3640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaSbS4Br]
_chemical_formula_sum '[Pa4 Sb4 S16 Br4]'
_cell_volume [1101.2138]
_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  0.2270  0.0000  0.1002  1
  Sb  Sb1  4  0.2047  0.5000  0.3754  1
  S  S2  8  0.2176  0.3117  0.1187  1
  S  S3  4  0.1342  0.5000  0.6042  1
  S  S4  4  0.1638  0.0000  0.3727  1
  Br  Br5  4  0.0773  0.0000  0.8316  1
]