data_[Pr2Sb1I1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4514]
_cell_length_b [4.4514]
_cell_length_c [11.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pr2SbIBr]
_chemical_formula_sum '[Pr2 Sb1 I1 Br1]'
_cell_volume [189.0311]
_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  0.0000  0.0000  0.8424  1
  Pr  Pr1  1  0.6667  0.3333  0.1679  1
  Sb  Sb2  1  0.3333  0.6667  0.0056  1
  I  I3  1  0.6667  0.3333  0.6579  1
  Br  Br4  1  0.0000  0.0000  0.3262  1
]