data_[La2Br6]
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 [P6mm]
_cell_length_a [12.3379]
_cell_length_b [12.3379]
_cell_length_c [15.0865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [LaBr3]
_chemical_formula_sum '[La2 Br6]'
_cell_volume [1988.8302]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.5043  1
  Br  Br1  6  0.2054  0.4109  0.4986  1
]