data_[Sr8Pr6S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7851]
_cell_length_b [11.8366]
_cell_length_c [8.3567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr4Pr3S8]
_chemical_formula_sum '[Sr8 Pr6 S16]'
_cell_volume [830.5355]
_cell_formula_units_Z [2]
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
[
  Sr  Sr0  4  0.2500  0.2500  0.5000  1
  Sr  Sr1  2  0.0000  0.0000  0.0000  1
  Sr  Sr2  2  0.0000  0.5000  0.5000  1
  Pr  Pr3  4  0.2500  0.2500  0.0000  1
  Pr  Pr4  2  0.0000  0.0000  0.5000  1
  S  S5  4  0.0000  0.2470  0.5000  1
  S  S6  4  0.0000  0.2483  0.0000  1
  S  S7  4  0.2383  0.0000  0.4912  1
  S  S8  4  0.2457  0.0000  0.9915  1
]