data_[La21I3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7560]
_cell_length_b [15.7560]
_cell_length_c [10.1291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La7IBr12]
_chemical_formula_sum '[La21 I3 Br36]'
_cell_volume [2177.6841]
_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
[
  La  La0  18  0.0451  0.8755  0.8202  1.0
  La  La1  3  0.0000  0.0000  0.5000  1.0
  I  I2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0306  0.4433  0.6621  1.0
  Br  Br4  18  0.0499  0.8614  0.3478  1.0
]