data_[Nd24Zn3P9I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5048]
_cell_length_b [8.5048]
_cell_length_c [23.1301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd8ZnP3I4]
_chemical_formula_sum '[Nd24 Zn3 P9 I12]'
_cell_volume [1448.8958]
_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  0.0075  0.5038  0.2681  1.0
  Nd  Nd1  6  0.0000  0.0000  0.2705  1.0
  Zn  Zn2  3  0.0000  0.0000  0.0000  1.0
  P  P3  9  0.0000  0.5000  0.0000  1.0
  I  I4  9  0.0000  0.5000  0.5000  1.0
  I  I5  3  -0.0000  -0.0000  0.5000  1.0
]