data_[Zn2In4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9248]
_cell_length_b [3.9248]
_cell_length_c [25.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn2 In4 S8]'
_cell_volume [337.6301]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0881  1.0
  In  In1  2  0.3333  0.6667  0.2444  1.0
  In  In2  2  0.3333  0.6667  0.9026  1.0
  S  S3  2  0.0000  0.0000  0.1949  1.0
  S  S4  2  0.0000  0.0000  0.4455  1.0
  S  S5  2  0.3333  0.6667  0.0683  1.0
  S  S6  2  0.3333  0.6667  0.8056  1.0
]