data_[Zn78S78]
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
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8358]
_cell_length_b [3.8358]
_cell_length_c [244.4642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn78 S78]'
_cell_volume [3114.9549]
_cell_formula_units_Z [78]
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  0.0000  1
  Zn  Zn1  3  0.0000  0.0000  0.0385  1
  Zn  Zn2  3  0.0000  0.0000  0.0769  1
  Zn  Zn3  3  0.0000  0.0000  0.1154  1
  Zn  Zn4  3  0.0000  0.0000  0.1539  1
  Zn  Zn5  3  0.0000  0.0000  0.1923  1
  Zn  Zn6  3  0.0000  0.0000  0.2436  1
  Zn  Zn7  3  0.0000  0.0000  0.2821  1
  Zn  Zn8  3  0.0000  0.0000  0.3205  1
  Zn  Zn9  3  0.0000  0.0000  0.3590  1
  Zn  Zn10  3  0.0000  0.0000  0.3974  1
  Zn  Zn11  3  0.0000  0.0000  0.4359  1
  Zn  Zn12  3  0.0000  0.0000  0.4615  1
  Zn  Zn13  3  0.0000  0.0000  0.5000  1
  Zn  Zn14  3  0.0000  0.0000  0.5385  1
  Zn  Zn15  3  0.0000  0.0000  0.5641  1
  Zn  Zn16  3  0.0000  0.0000  0.6026  1
  Zn  Zn17  3  0.0000  0.0000  0.6282  1
  Zn  Zn18  3  0.0000  0.0000  0.6795  1
  Zn  Zn19  3  0.0000  0.0000  0.7180  1
  Zn  Zn20  3  0.0000  0.0000  0.7564  1
  Zn  Zn21  3  0.0000  0.0000  0.8077  1
  Zn  Zn22  3  0.0000  0.0000  0.8462  1
  Zn  Zn23  3  0.0000  0.0000  0.8846  1
  Zn  Zn24  3  0.0000  0.0000  0.9231  1
  Zn  Zn25  3  0.0000  0.0000  0.9744  1
  S  S26  3  0.0000  0.0000  0.0096  1
  S  S27  3  0.0000  0.0000  0.0481  1
  S  S28  3  0.0000  0.0000  0.0865  1
  S  S29  3  0.0000  0.0000  0.1250  1
  S  S30  3  0.0000  0.0000  0.1635  1
  S  S31  3  0.0000  0.0000  0.2019  1
  S  S32  3  0.0000  0.0000  0.2532  1
  S  S33  3  0.0000  0.0000  0.2917  1
  S  S34  3  0.0000  0.0000  0.3301  1
  S  S35  3  0.0000  0.0000  0.3686  1
  S  S36  3  0.0000  0.0000  0.4071  1
  S  S37  3  0.0000  0.0000  0.4455  1
  S  S38  3  0.0000  0.0000  0.4711  1
  S  S39  3  0.0000  0.0000  0.5096  1
  S  S40  3  0.0000  0.0000  0.5481  1
  S  S41  3  0.0000  0.0000  0.5737  1
  S  S42  3  0.0000  0.0000  0.6122  1
  S  S43  3  0.0000  0.0000  0.6378  1
  S  S44  3  0.0000  0.0000  0.6891  1
  S  S45  3  0.0000  0.0000  0.7276  1
  S  S46  3  0.0000  0.0000  0.7660  1
  S  S47  3  0.0000  0.0000  0.8173  1
  S  S48  3  0.0000  0.0000  0.8558  1
  S  S49  3  0.0000  0.0000  0.8942  1
  S  S50  3  0.0000  0.0000  0.9327  1
  S  S51  3  0.0000  0.0000  0.9840  1
]