data_[Nd21As3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.3356]
_cell_length_b [15.3356]
_cell_length_c [10.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd7AsBr12]
_chemical_formula_sum '[Nd21 As3 Br36]'
_cell_volume [2070.7541]
_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  0.0462  0.1684  0.8441  1
  Nd  Nd1  3  0.0000  0.0000  0.5000  1
  As  As2  3  0.0000  0.0000  0.0000  1
  Br  Br3  18  0.0244  0.5867  0.6644  1
  Br  Br4  18  0.0492  0.1800  0.3395  1
]