data_[Na3Ca12Nd9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0931]
_cell_length_b [8.0931]
_cell_length_c [19.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCa4Nd3S8]
_chemical_formula_sum '[Na3 Ca12 Nd9 S24]'
_cell_volume [1130.0548]
_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
[
  Na  Na0  3  -0.0000  -0.0000  0.0000  1
  Ca  Ca1  9  0.0000  0.5000  0.5000  1
  Ca  Ca2  3  -0.0000  -0.0000  0.5000  1
  Nd  Nd3  9  0.0000  0.5000  0.0000  1
  S  S4  18  0.0028  0.5014  0.2488  1
  S  S5  6  0.0000  0.0000  0.2484  1
]