data_[Zn1S3I1]
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 [4.0759]
_cell_length_b [4.8394]
_cell_length_c [8.1027]
_cell_angle_alpha [77.7362]
_cell_angle_beta [86.4998]
_cell_angle_gamma [84.0750]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnS3I]
_chemical_formula_sum '[Zn1 S3 I1]'
_cell_volume [155.2169]
_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  0.0128  0.9380  0.4226  1
  S  S1  1  0.0270  0.2967  0.1676  1
  S  S2  1  0.5549  0.6719  0.4003  1
  S  S3  1  0.6281  0.5720  0.1618  1
  I  I4  1  0.0235  0.0114  0.7220  1
]