data_[La8Nd8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7644]
_cell_length_b [12.9269]
_cell_length_c [7.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LaNdBr3]
_chemical_formula_sum '[La8 Nd8 Br24]'
_cell_volume [1262.1863]
_cell_formula_units_Z [8]
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  0.0000  0.0623  0.7500  1.0
  La  La1  4  0.0000  0.2488  0.2500  1.0
  Nd  Nd2  8  0.2314  0.0778  0.4947  1.0
  Br  Br3  8  0.1240  0.2610  0.6396  1.0
  Br  Br4  8  0.1309  0.4214  0.1399  1.0
  Br  Br5  8  0.1412  0.1114  0.1029  1.0
]