data_[Pr8Mg4Zn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mg  1.3100  1.5000  0.8600
  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 [3.9294]
_cell_length_b [16.7620]
_cell_length_c [11.5791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2MgZnS5]
_chemical_formula_sum '[Pr8 Mg4 Zn4 S20]'
_cell_volume [762.6563]
_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  0.1144  0.6880  1.0
  Pr  Pr1  4  0.0000  0.1321  0.3038  1.0
  Mg  Mg2  4  0.0000  0.2050  0.0126  1.0
  Zn  Zn3  4  0.0000  0.4443  0.4581  1.0
  S  S4  4  0.0000  0.0493  0.0622  1.0
  S  S5  4  0.0000  0.2876  0.6633  1.0
  S  S6  4  0.0000  0.3124  0.3572  1.0
  S  S7  4  0.0000  0.3553  0.0006  1.0
  S  S8  4  0.0000  0.4972  0.7780  1.0
]