data_[Pa4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6396]
_cell_length_b [6.8479]
_cell_length_c [10.7707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PaAuS3]
_chemical_formula_sum '[Pa4 Au4 S12]'
_cell_volume [438.4939]
_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  0.3424  0.6435  0.2904  1
  Au  Au1  4  0.3466  0.1375  0.3851  1
  S  S2  4  0.0461  0.5768  0.7465  1
  S  S3  4  0.2850  0.1492  0.6071  1
  S  S4  4  0.3439  0.6412  0.5566  1
]