data_[La2Nd1Br6]
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 [P-31m]
_cell_length_a [7.0635]
_cell_length_b [7.0635]
_cell_length_c [18.8069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [La2NdBr6]
_chemical_formula_sum '[La2 Nd1 Br6]'
_cell_volume [812.6126]
_cell_formula_units_Z [1]
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  0.5000  1
  Nd  Nd1  1  0.0000  0.0000  0.5000  1
  Br  Br2  6  0.0000  0.3289  0.3988  1
]