data_[Zn6In12S24]
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 [R3m]
_cell_length_a [3.9312]
_cell_length_b [3.9312]
_cell_length_c [75.6319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn6 In12 S24]'
_cell_volume [1012.2470]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.3248  1.0
  Zn  Zn1  3  0.0000  0.0000  0.4925  1.0
  In  In2  3  0.0000  0.0000  0.0538  1.0
  In  In3  3  0.0000  0.0000  0.6069  1.0
  In  In4  3  0.0000  0.0000  0.7736  1.0
  In  In5  3  0.0000  0.0000  0.8875  1.0
  S  S6  3  0.0000  0.0000  0.0864  1.0
  S  S7  3  0.0000  0.0000  0.2901  1.0
  S  S8  3  0.0000  0.0000  0.3729  1.0
  S  S9  3  0.0000  0.0000  0.4568  1.0
  S  S10  3  0.0000  0.0000  0.5400  1.0
  S  S11  3  0.0000  0.0000  0.8326  1.0
  S  S12  3  0.0000  0.0000  0.9199  1.0
  S  S13  3  0.0000  0.0000  0.9982  1.0
]