data_[La8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9064]
_cell_length_b [4.2671]
_cell_length_c [11.3509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Br3]
_chemical_formula_sum '[La8 Br12]'
_cell_volume [720.8070]
_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  4  0.0881  0.5000  0.9493  1.0
  La  La1  4  0.1404  0.0000  0.2936  1.0
  Br  Br2  4  0.0459  0.0000  0.7355  1.0
  Br  Br3  4  0.1559  0.5000  0.5054  1.0
  Br  Br4  4  0.2301  0.0000  0.1204  1.0
]