data_[Nd4Y4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7171]
_cell_length_b [3.9466]
_cell_length_c [11.3835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdYBr3]
_chemical_formula_sum '[Nd4 Y4 Br12]'
_cell_volume [671.8193]
_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  0.1384  0.0000  0.2872  1
  Y  Y1  4  0.0756  0.5000  0.9565  1
  Br  Br2  4  0.0405  0.0000  0.7462  1
  Br  Br3  4  0.1605  0.5000  0.5095  1
  Br  Br4  4  0.2175  0.0000  0.1159  1
]