data_[Pr8H4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6724]
_cell_length_b [4.0293]
_cell_length_c [11.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2HBr3]
_chemical_formula_sum '[Pr8 H4 Br12]'
_cell_volume [713.5737]
_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
[
  Pr  Pr0  4  0.0796  0.5000  0.4572  1.0
  Pr  Pr1  4  0.1394  0.0000  0.8005  1.0
  H  H2  4  0.0780  0.5000  0.6661  1.0
  Br  Br3  4  0.0420  0.0000  0.2395  1.0
  Br  Br4  4  0.1621  0.5000  0.0142  1.0
  Br  Br5  4  0.2191  0.0000  0.6185  1.0
]