data_[Pr24C3Se12S9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2572]
_cell_length_b [8.2572]
_cell_length_c [20.7448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr8CSe4S3]
_chemical_formula_sum '[Pr24 C3 Se12 S9]'
_cell_volume [1224.9265]
_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  18  0.0228  0.5114  0.7394  1
  Pr  Pr1  6  0.0000  0.0000  0.2566  1
  Se  Se2  9  0.0000  0.5000  0.5000  1
  C  C3  3  -0.0000  -0.0000  0.0000  1
  Se  Se4  3  -0.0000  -0.0000  0.5000  1
  S  S5  9  0.0000  0.5000  0.0000  1
]