data_[Pr18Zr6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2102]
_cell_length_b [12.2102]
_cell_length_c [11.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr3ZrS6]
_chemical_formula_sum '[Pr18 Zr6 S36]'
_cell_volume [1530.0042]
_cell_formula_units_Z [6]
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  0.0509  0.2805  0.6552  1.0
  Zr  Zr1  3  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  3  0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0320  0.2034  0.3971  1.0
  S  S4  18  0.0502  0.1986  0.8844  1.0
]