data_[Nd8H4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7161]
_cell_length_b [3.9932]
_cell_length_c [11.4569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2HBr3]
_chemical_formula_sum '[Nd8 H4 Br12]'
_cell_volume [703.2741]
_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
[
  Nd  Nd0  4  0.0787  0.5000  0.4584  1.0
  Nd  Nd1  4  0.1393  0.0000  0.7995  1.0
  H  H2  4  0.0780  0.5000  0.6659  1.0
  Br  Br3  4  0.0410  0.0000  0.2412  1.0
  Br  Br4  4  0.1626  0.5000  0.0130  1.0
  Br  Br5  4  0.2181  0.0000  0.6190  1.0
]