data_[Cs1Nd1Pb2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0326]
_cell_length_b [9.5986]
_cell_length_c [7.3735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsNd(PbBr4)2]
_chemical_formula_sum '[Cs1 Nd1 Pb2 Br8]'
_cell_volume [497.6415]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.0000  1.0
  Nd  Nd1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.5000  0.2513  0.5000  1.0
  Br  Br3  4  0.2517  0.2095  0.1577  1.0
  Br  Br4  2  0.2449  0.0000  0.6760  1.0
  Br  Br5  2  0.2689  0.5000  0.6056  1.0
]