data_[Sr4Zr16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.0028]
_cell_length_b [11.0028]
_cell_length_c [11.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sr(ZrS2)4]
_chemical_formula_sum '[Sr4 Zr16 S32]'
_cell_volume [1332.0217]
_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
[
  Sr  Sr0  4  0.2500  0.2500  0.2500  1.0
  Zr  Zr1  16  0.1312  0.1312  0.6312  1.0
  S  S2  16  0.1069  0.1069  0.3931  1.0
  S  S3  16  0.1341  0.1341  0.8659  1.0
]