data_[Pr3Er3Al6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.3957]
_cell_length_b [6.3957]
_cell_length_c [20.2489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PrEr(AlS3)2]
_chemical_formula_sum '[Pr3 Er3 Al6 S18]'
_cell_volume [717.3159]
_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  0.5000  1.0
  Er  Er1  3  0.0000  0.0000  0.0000  1.0
  Al  Al2  6  0.0000  0.0000  0.3284  1.0
  S  S3  18  0.0030  0.6402  0.0681  1.0
]