data_[Pr1Au1Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9423]
_cell_length_b [7.3817]
_cell_length_c [7.9836]
_cell_angle_alpha [70.1745]
_cell_angle_beta [73.4294]
_cell_angle_gamma [86.1053]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrAuBr6]
_chemical_formula_sum '[Pr1 Au1 Br6]'
_cell_volume [315.5911]
_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  1  0.5000  0.5000  0.0000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.0591  0.6650  0.1905  1.0
  Br  Br3  2  0.2268  0.1193  0.1690  1.0
  Br  Br4  2  0.4786  0.6951  0.6356  1.0
]