data_[Pr21Zn3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5105]
_cell_length_b [15.5105]
_cell_length_c [10.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7ZnBr12]
_chemical_formula_sum '[Pr21 Zn3 Br36]'
_cell_volume [2115.0536]
_cell_formula_units_Z [3]
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  18  0.0461  0.1693  0.8349  1
  Pr  Pr1  3  0.0000  0.0000  0.5000  1
  Zn  Zn2  3  0.0000  0.0000  0.0000  1
  Br  Br3  18  0.0280  0.5878  0.6647  1
  Br  Br4  18  0.0497  0.1839  0.3442  1
]