data_[Pr8Sc4Zn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8760]
_cell_length_b [16.8695]
_cell_length_c [11.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2ScZnS5]
_chemical_formula_sum '[Pr8 Sc4 Zn4 S20]'
_cell_volume [770.1400]
_cell_formula_units_Z [4]
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  4  0.0000  0.1162  0.6857  1.0
  Pr  Pr1  4  0.0000  0.1332  0.3095  1.0
  Sc  Sc2  4  0.0000  0.2021  0.0144  1.0
  Zn  Zn3  4  0.0000  0.4474  0.4520  1.0
  S  S4  4  0.0000  0.0498  0.0585  1.0
  S  S5  4  0.0000  0.2884  0.6638  1.0
  S  S6  4  0.0000  0.3113  0.3613  1.0
  S  S7  4  0.0000  0.3541  0.0023  1.0
  S  S8  4  0.0000  0.4964  0.7765  1.0
]