data_[Pr3Nd6Y3S18]
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
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.1484]
_cell_length_b [7.1484]
_cell_length_c [18.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [PrNd2YS6]
_chemical_formula_sum '[Pr3 Nd6 Y3 S18]'
_cell_volume [834.7033]
_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  0.8117  1.0
  Nd  Nd1  3  0.0000  0.0000  0.0188  1.0
  Nd  Nd2  3  0.0000  0.0000  0.5220  1.0
  Y  Y3  3  0.0000  0.0000  0.3164  1.0
  S  S4  9  0.0144  0.3089  0.9161  1.0
  S  S5  9  0.0425  0.6673  0.0816  1.0
]