data_[La16Al20Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [16.2118]
_cell_length_b [17.2987]
_cell_length_c [4.3578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La4Al5Br2]
_chemical_formula_sum '[La16 Al20 Br8]'
_cell_volume [1222.1174]
_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  0.1411  0.1816  0.5000  1
  La  La1  4  0.0000  0.3639  0.0000  1
  La  La2  4  0.2350  0.5000  0.0000  1
  Al  Al3  8  0.1522  0.3682  0.5000  1
  Al  Al4  8  0.2131  0.3153  0.0000  1
  Al  Al5  4  0.0792  0.5000  0.5000  1
  Br  Br6  4  0.0000  0.1722  0.0000  1
  Br  Br7  4  0.1228  0.0000  0.5000  1
]