data_[Cs4Ba2Nd2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.2639]
_cell_length_b [12.2153]
_cell_length_c [9.0855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2BaNdBr6]
_chemical_formula_sum '[Cs4 Ba2 Nd2 Br12]'
_cell_volume [917.1423]
_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
[
  Cs  Cs0  4  0.0000  0.2839  0.7987  1
  Ba  Ba1  2  0.0000  0.5000  0.2809  1
  Nd  Nd2  2  0.0000  0.0000  0.2234  1
  Br  Br3  4  0.0000  0.2418  0.2206  1
  Br  Br4  4  0.2430  0.0000  0.9851  1
  Br  Br5  4  0.2465  0.5000  0.5505  1
]