data_[Pr4Au1S1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2989]
_cell_length_b [4.1471]
_cell_length_c [8.0355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4AuSBr2]
_chemical_formula_sum '[Pr4 Au1 S1 Br2]'
_cell_volume [231.1507]
_cell_formula_units_Z [1]
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
[
  Pr  Pr0  2  0.2487  0.5000  0.2129  1.0
  Pr  Pr1  2  0.2817  0.0000  0.7901  1.0
  Au  Au2  1  0.0000  0.0000  0.0000  1.0
  S  S3  1  0.5000  0.5000  0.0000  1.0
  Br  Br4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]