data_[Ba2Nd4Br16]
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/m]
_cell_length_a [9.2174]
_cell_length_b [13.4537]
_cell_length_c [5.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaNd2Br8]
_chemical_formula_sum '[Ba2 Nd4 Br16]'
_cell_volume [702.4751]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  Nd  Nd1  4  0.0000  0.3189  0.5000  1.0
  Br  Br2  8  0.1914  0.1324  0.5776  1.0
  Br  Br3  4  0.0000  0.2476  0.0000  1.0
  Br  Br4  4  0.1141  0.5000  0.7990  1.0
]