data_[Nd24P9S12Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2952]
_cell_length_b [8.2952]
_cell_length_c [20.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd8P3S4Br]
_chemical_formula_sum '[Nd24 P9 S12 Br3]'
_cell_volume [1201.3285]
_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  0.0211  0.5105  0.2479  1.0
  Nd  Nd1  6  0.0000  0.0000  0.2528  1.0
  P  P2  9  0.0000  0.5000  0.0000  1.0
  S  S3  9  0.0000  0.5000  0.5000  1.0
  S  S4  3  -0.0000  -0.0000  0.5000  1.0
  Br  Br5  3  0.0000  0.0000  0.0000  1.0
]