data_[La21Sn3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.8989]
_cell_length_b [15.8989]
_cell_length_c [10.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La7SnBr12]
_chemical_formula_sum '[La21 Sn3 Br36]'
_cell_volume [2245.1660]
_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  0.0473  0.8729  0.8279  1
  La  La1  3  0.0000  0.0000  0.5000  1
  Sn  Sn2  3  0.0000  0.0000  0.0000  1
  Br  Br3  18  0.0297  0.4421  0.6659  1
  Br  Br4  18  0.0489  0.8673  0.3443  1
]