data_[Zr4S8Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5374]
_cell_length_b [11.9759]
_cell_length_c [7.4903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(SCl)2]
_chemical_formula_sum '[Zr4 S8 Cl8]'
_cell_volume [546.6209]
_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  0.0000  0.1447  0.0000  1.0
  S  S1  4  0.1425  0.0000  0.2856  1.0
  S  S2  4  0.1795  0.5000  0.8925  1.0
  Cl  Cl3  8  0.2228  0.2130  0.7836  1.0
]