data_[Nd21Cu3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.3512]
_cell_length_b [15.3512]
_cell_length_c [10.1192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd7CuBr12]
_chemical_formula_sum '[Nd21 Cu3 Br36]'
_cell_volume [2065.1993]
_cell_formula_units_Z [3]
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  18  0.0442  0.8783  0.8389  1
  Nd  Nd1  3  0.0000  0.0000  0.5000  1
  Cu  Cu2  3  0.0000  0.0000  0.0000  1
  Br  Br3  18  0.0273  0.4404  0.6623  1
  Br  Br4  18  0.0493  0.8656  0.3442  1
]