data_[Pr9Nd3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.2289]
_cell_length_b [7.2289]
_cell_length_c [18.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Pr3NdS6]
_chemical_formula_sum '[Pr9 Nd3 S18]'
_cell_volume [859.6210]
_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
[
  Pr  Pr0  3  0.0000  0.0000  0.3547  1.0
  Pr  Pr1  3  0.0000  0.0000  0.6458  1.0
  Pr  Pr2  3  0.0000  0.0000  0.8539  1.0
  Nd  Nd3  3  0.0000  0.0000  0.1469  1.0
  S  S4  9  0.0004  0.7062  0.2498  1.0
  S  S5  9  0.0038  0.2978  0.7498  1.0
]