data_[Zn1S5I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9953]
_cell_length_b [6.2548]
_cell_length_c [9.3383]
_cell_angle_alpha [98.4356]
_cell_angle_beta [97.0082]
_cell_angle_gamma [106.4899]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnS5I]
_chemical_formula_sum '[Zn1 S5 I1]'
_cell_volume [218.0237]
_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
[
  Zn  Zn0  1  0.5162  0.4711  0.8527  1
  S  S1  1  0.0733  0.3968  0.3278  1
  S  S2  1  0.2545  0.7069  0.4148  1
  S  S3  1  0.5712  0.4790  0.1371  1
  S  S4  1  0.7207  0.7909  0.2306  1
  S  S5  1  0.9288  0.3101  0.7754  1
  I  I6  1  0.9354  0.8452  0.7923  1
]