data_[La12Si4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4321]
_cell_length_b [14.1755]
_cell_length_c [7.3366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3SiBr3]
_chemical_formula_sum '[La12 Si4 Br12]'
_cell_volume [980.2439]
_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
[
  La  La0  8  0.1598  0.3636  0.6860  1
  La  La1  4  0.0681  0.0000  0.7432  1
  Si  Si2  4  0.2021  0.0000  0.0983  1
  Br  Br3  4  0.0000  0.1767  0.5000  1
  Br  Br4  4  0.0000  0.2783  0.0000  1
  Br  Br5  4  0.1133  0.5000  0.3426  1
]