data_ZnS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   69.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnS
_chemical_formula_sum   'Zn22 S22'
_cell_volume   890.41
_cell_formula_units_Z   22
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  1.0  0.22  0.18  1.0
  Zn  Zn1  1  1.0  0.22  0.07  1.0
  Zn  Zn2  1  0.93  0.11  0.66  1.0
  Zn  Zn3  1  0.0  0.0  0.03  1.0
  Zn  Zn4  1  0.0  0.0  0.1  1.0
  Zn  Zn5  1  0.0  0.0  0.15  1.0
  Zn  Zn6  1  0.93  0.11  0.77  1.0
  Zn  Zn7  1  0.93  0.11  0.89  1.0
  Zn  Zn8  1  0.93  0.11  0.45  1.0
  Zn  Zn9  1  1.0  0.22  0.95  1.0
  Zn  Zn10  1  0.0  0.0  0.36  1.0
  Zn  Zn11  1  0.0  0.0  0.92  1.0
  Zn  Zn12  1  0.0  0.0  0.59  1.0
  Zn  Zn13  1  0.93  0.11  0.22  1.0
  Zn  Zn14  1  1.0  0.22  0.29  1.0
  Zn  Zn15  1  0.93  0.11  0.33  1.0
  Zn  Zn16  1  1.0  0.22  0.51  1.0
  Zn  Zn17  1  0.0  0.0  0.47  1.0
  Zn  Zn18  1  0.93  0.11  0.0  1.0
  Zn  Zn19  1  1.0  0.22  0.74  1.0
  Zn  Zn20  1  0.0  0.0  0.8  1.0
  Zn  Zn21  1  1.0  0.22  0.62  1.0
  S  S22  1  0.0  0.0  0.72  1.0
  S  S23  1  0.0  0.0  0.51  1.0
  S  S24  1  1.0  0.22  0.99  1.0
  S  S25  1  0.93  0.11  0.25  1.0
  S  S26  1  0.0  0.0  0.46  1.0
  S  S27  1  0.0  0.0  0.84  1.0
  S  S28  1  1.0  0.22  0.32  1.0
  S  S29  1  1.0  0.22  0.1  1.0
  S  S30  1  1.0  0.22  0.66  1.0
  S  S31  1  0.93  0.11  0.81  1.0
  S  S32  1  1.0  0.22  0.43  1.0
  S  S33  1  1.0  0.22  0.54  1.0
  S  S34  1  0.0  0.0  0.16  1.0
  S  S35  1  0.0  0.0  0.39  1.0
  S  S36  1  0.93  0.11  0.13  1.0
  S  S37  1  0.0  0.0  0.95  1.0
  S  S38  1  0.93  0.11  0.69  1.0
  S  S39  1  0.93  0.11  0.58  1.0
  S  S40  1  0.93  0.11  0.02  1.0
  S  S41  1  0.93  0.11  0.36  1.0
  S  S42  1  1.0  0.22  0.87  1.0
  S  S43  1  0.0  0.0  0.28  1.0

data_ZnS
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   69.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnS
_chemical_formula_sum   'Zn22 S22'
_cell_volume   890.41
_cell_formula_units_Z   22
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  0.0  0.0  0.03  1.0
  Zn  Zn1  1  0.0  0.0  0.1  1.0
  Zn  Zn2  1  0.0  0.0  0.15  1.0
  Zn  Zn3  1  0.0  0.0  0.36  1.0
  Zn  Zn4  1  0.0  0.0  0.47  1.0
  Zn  Zn5  1  0.0  0.0  0.59  1.0
  Zn  Zn6  1  0.0  0.0  0.8  1.0
  Zn  Zn7  1  0.0  0.0  0.92  1.0
  Zn  Zn8  1  0.93  0.11  -0.0  1.0
  Zn  Zn9  1  0.93  0.11  0.22  1.0
  Zn  Zn10  1  0.93  0.11  0.33  1.0
  Zn  Zn11  1  0.93  0.11  0.45  1.0
  Zn  Zn12  1  0.93  0.11  0.66  1.0
  Zn  Zn13  1  0.93  0.11  0.77  1.0
  Zn  Zn14  1  0.93  0.11  0.89  1.0
  Zn  Zn15  1  1.0  0.22  0.07  1.0
  Zn  Zn16  1  1.0  0.22  0.18  1.0
  Zn  Zn17  1  1.0  0.22  0.29  1.0
  Zn  Zn18  1  1.0  0.22  0.51  1.0
  Zn  Zn19  1  1.0  0.22  0.62  1.0
  Zn  Zn20  1  1.0  0.22  0.74  1.0
  Zn  Zn21  1  1.0  0.22  0.95  1.0
  S  S22  1  0.0  0.0  0.16  1.0
  S  S23  1  0.0  0.0  0.28  1.0
  S  S24  1  0.0  0.0  0.39  1.0
  S  S25  1  0.0  0.0  0.46  1.0
  S  S26  1  0.0  0.0  0.51  1.0
  S  S27  1  0.0  0.0  0.72  1.0
  S  S28  1  0.0  0.0  0.84  1.0
  S  S29  1  0.0  0.0  0.95  1.0
  S  S30  1  0.93  0.11  0.02  1.0
  S  S31  1  0.93  0.11  0.13  1.0
  S  S32  1  0.93  0.11  0.25  1.0
  S  S33  1  0.93  0.11  0.36  1.0
  S  S34  1  0.93  0.11  0.58  1.0
  S  S35  1  0.93  0.11  0.69  1.0
  S  S36  1  0.93  0.11  0.81  1.0
  S  S37  1  1.0  0.22  0.1  1.0
  S  S38  1  1.0  0.22  0.32  1.0
  S  S39  1  1.0  0.22  0.43  1.0
  S  S40  1  1.0  0.22  0.54  1.0
  S  S41  1  1.0  0.22  0.66  1.0
  S  S42  1  1.0  0.22  0.87  1.0
  S  S43  1  1.0  0.22  0.99  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn S S S S S S S S S S S S S S S S S S S S S S