data_[Ba4Nd4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/c]
_cell_length_a [9.7900]
_cell_length_b [14.2440]
_cell_length_c [7.0214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaNdBr4]
_chemical_formula_sum '[Ba4 Nd4 Br16]'
_cell_volume [825.4219]
_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
[
  Ba  Ba0  4  0.0000  0.3633  0.2500  1.0
  Nd  Nd1  4  0.0000  0.0001  0.7500  1.0
  Br  Br2  8  0.1128  0.1707  0.5809  1.0
  Br  Br3  8  0.2078  0.4389  0.7801  1.0
]