data_[La8H4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7911]
_cell_length_b [14.5296]
_cell_length_c [20.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La2HBr5]
_chemical_formula_sum '[La8 H4 Br20]'
_cell_volume [1116.8668]
_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  0.0000  0.2503  0.1560  1
  H  H1  4  0.0000  0.2986  0.7500  1
  Br  Br2  8  0.0000  0.1515  0.5701  1
  Br  Br3  8  0.0000  0.3944  0.6171  1
  Br  Br4  4  0.0000  0.1136  0.7500  1
]