data_[Zr1S2Cl5]
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 [P1]
_cell_length_a [6.8784]
_cell_length_b [7.4536]
_cell_length_c [7.6971]
_cell_angle_alpha [72.0478]
_cell_angle_beta [74.1407]
_cell_angle_gamma [67.1686]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrS2Cl5]
_chemical_formula_sum '[Zr1 S2 Cl5]'
_cell_volume [340.6403]
_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  0.0065  0.0338  0.9895  1
  S  S1  1  0.1785  0.5357  0.4344  1
  S  S2  1  0.4007  0.4888  0.5590  1
  Cl  Cl3  1  0.0692  0.1068  0.2423  1
  Cl  Cl4  1  0.2763  0.6351  0.1320  1
  Cl  Cl5  1  0.2882  0.9531  0.7378  1
  Cl  Cl6  1  0.7389  0.8857  0.0670  1
  Cl  Cl7  1  0.8187  0.3611  0.8380  1
]