data_[Zr1S4Cl6]
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 [P-1]
_cell_length_a [7.2906]
_cell_length_b [7.3305]
_cell_length_c [7.9493]
_cell_angle_alpha [65.0864]
_cell_angle_beta [63.0336]
_cell_angle_gamma [60.8052]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr(S2Cl3)2]
_chemical_formula_sum '[Zr1 S4 Cl6]'
_cell_volume [319.4344]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.2738  0.6027  0.4998  1.0
  S  S2  2  0.4447  0.3320  0.6698  1.0
  Cl  Cl3  2  0.0242  0.6176  0.1855  1.0
  Cl  Cl4  2  0.1580  0.0108  0.2189  1.0
  Cl  Cl5  2  0.3743  0.8593  0.7828  1.0
]