data_[Nd8Al2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0993]
_cell_length_b [4.1319]
_cell_length_c [8.9154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4AlBr5]
_chemical_formula_sum '[Nd8 Al2 Br10]'
_cell_volume [684.6567]
_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
[
  Nd  Nd0  4  0.0007  0.0000  0.2358  1.0
  Nd  Nd1  4  0.1542  0.5000  0.0836  1.0
  Al  Al2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.1668  0.0000  0.3300  1.0
  Br  Br4  4  0.1715  0.0000  0.8431  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]