data_[Zn8As12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0960]
_cell_length_b [9.3941]
_cell_length_c [7.8473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn2As3I]
_chemical_formula_sum '[Zn8 As12 I4]'
_cell_volume [587.8604]
_cell_formula_units_Z [4]
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  8  0.2366  0.3613  0.2751  1.0
  As  As1  8  0.1314  0.4528  0.9663  1.0
  As  As2  4  0.0000  0.2746  0.7500  1.0
  I  I3  4  0.0000  0.1441  0.2500  1.0
]