data_[La4Br8]
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 [P2_1/m]
_cell_length_a [7.4168]
_cell_length_b [4.1192]
_cell_length_c [15.1994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaBr2]
_chemical_formula_sum '[La4 Br8]'
_cell_volume [459.4585]
_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  2  0.2135  0.7500  0.9983  1.0
  La  La1  2  0.2853  0.2500  0.4976  1.0
  Br  Br2  2  0.0452  0.2500  0.8607  1.0
  Br  Br3  2  0.1075  0.7500  0.6095  1.0
  Br  Br4  2  0.3739  0.7500  0.3602  1.0
  Br  Br5  2  0.4589  0.2500  0.1098  1.0
]