data_[Zr8H4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1423]
_cell_length_b [3.2967]
_cell_length_c [9.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2HS2]
_chemical_formula_sum '[Zr8 H4 S8]'
_cell_volume [319.4368]
_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
[
  Zr  Zr0  4  0.0245  0.5000  0.1653  1
  Zr  Zr1  4  0.1572  0.5000  0.5777  1
  H  H2  4  0.2167  0.5000  0.4015  1
  S  S3  4  0.0279  0.0000  0.6650  1
  S  S4  4  0.1546  0.0000  0.0938  1
]