data_[Y8Zr4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5921]
_cell_length_b [7.7594]
_cell_length_c [7.2631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2ZrS5]
_chemical_formula_sum '[Y8 Zr4 S20]'
_cell_volume [653.3096]
_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
[
  Y  Y0  8  0.1792  0.0030  0.5228  1
  Zr  Zr1  4  0.0070  0.7500  0.0787  1
  S  S2  8  0.0948  0.0378  0.1612  1
  S  S3  4  0.0026  0.7500  0.4499  1
  S  S4  4  0.1820  0.7500  0.8314  1
  S  S5  4  0.2085  0.2500  0.8101  1
]