data_[Nd8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [17.1020]
_cell_length_b [4.1342]
_cell_length_c [11.2594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Br3]
_chemical_formula_sum '[Nd8 Br12]'
_cell_volume [689.1735]
_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  0.0841  0.5000  0.9521  1.0
  Nd  Nd1  4  0.1385  0.0000  0.2895  1.0
  Br  Br2  4  0.0427  0.0000  0.7366  1.0
  Br  Br3  4  0.1590  0.5000  0.5059  1.0
  Br  Br4  4  0.2268  0.0000  0.1209  1.0
]