data_[Zr2S4Cl16]
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 [8.4580]
_cell_length_b [11.5281]
_cell_length_c [8.8814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(SCl4)2]
_chemical_formula_sum '[Zr2 S4 Cl16]'
_cell_volume [806.6131]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  S  S1  4  0.0781  0.0000  0.4345  1
  Cl  Cl2  8  0.0838  0.1516  0.8413  1
  Cl  Cl3  4  0.2022  0.5000  0.3761  1
  Cl  Cl4  4  0.2139  0.5000  0.7860  1
]