data_Zn3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Cl
_chemical_formula_sum   'Zn18 Cl6'
_cell_volume   476.61
_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  Zn6  1  0.47  0.45  0.86  1.0
  Zn  Zn7  1  0.82  0.78  0.86  1.0
  Zn  Zn8  1  0.12  0.78  0.86  1.0
  Zn  Zn9  1  0.0  0.56  0.58  1.0
  Zn  Zn10  1  0.65  0.23  0.58  1.0
  Zn  Zn11  1  0.35  0.23  0.58  1.0
  Zn  Zn12  1  0.47  0.01  0.87  1.0
  Zn  Zn13  1  0.73  1.0  0.87  1.0
  Zn  Zn14  1  0.21  1.0  0.87  1.0
  Zn  Zn15  1  0.47  0.01  0.84  1.0
  Zn  Zn16  1  0.73  1.0  0.84  1.0
  Zn  Zn17  1  0.21  1.0  0.84  1.0
  Zn  Zn18  1  0.0  1.0  0.56  1.0
  Zn  Zn19  1  0.74  0.01  0.56  1.0
  Zn  Zn20  1  0.26  0.01  0.56  1.0
  Zn  Zn21  1  0.0  1.0  0.59  1.0
  Zn  Zn22  1  0.74  0.01  0.59  1.0
  Zn  Zn23  1  0.26  0.01  0.59  1.0
  Cl  Cl0  1  0.0  0.0  0.86  1.0
  Cl  Cl1  1  0.0  0.0  0.58  1.0
  Cl  Cl2  1  0.47  0.0  0.12  1.0
  Cl  Cl3  1  0.47  0.0  0.03  1.0
  Cl  Cl4  1  0.0  0.01  0.4  1.0
  Cl  Cl5  1  0.0  0.01  0.32  1.0

data_Zn3Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Cl
_chemical_formula_sum   'Zn18 Cl6'
_cell_volume   476.61
_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  1  -0.0  1.0  0.56  1.0
  Zn  Zn1  1  -0.0  1.0  0.59  1.0
  Zn  Zn2  1  -0.0  0.56  0.58  1.0
  Zn  Zn3  1  0.12  0.78  0.86  1.0
  Zn  Zn4  1  0.21  1.0  0.84  1.0
  Zn  Zn5  1  0.21  1.0  0.87  1.0
  Zn  Zn6  1  0.26  0.01  0.56  1.0
  Zn  Zn7  1  0.26  0.01  0.59  1.0
  Zn  Zn8  1  0.35  0.23  0.58  1.0
  Zn  Zn9  1  0.47  0.01  0.84  1.0
  Zn  Zn10  1  0.47  0.01  0.87  1.0
  Zn  Zn11  1  0.47  0.45  0.86  1.0
  Zn  Zn12  1  0.65  0.23  0.58  1.0
  Zn  Zn13  1  0.73  1.0  0.84  1.0
  Zn  Zn14  1  0.73  1.0  0.87  1.0
  Zn  Zn15  1  0.74  0.01  0.56  1.0
  Zn  Zn16  1  0.74  0.01  0.59  1.0
  Zn  Zn17  1  0.82  0.78  0.86  1.0
  Cl  Cl18  1  -0.0  0.01  0.32  1.0
  Cl  Cl19  1  -0.0  0.01  0.4  1.0
  Cl  Cl20  1  0.0  0.0  0.58  1.0
  Cl  Cl21  1  0.0  0.0  0.86  1.0
  Cl  Cl22  1  0.47  0.0  0.03  1.0
  Cl  Cl23  1  0.47  0.0  0.12  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Cl Cl Cl Cl Cl Cl
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Cl Cl Cl Cl Cl Cl 0 11 o - o 0 8 o - o 0 9 o o o 0 6 o o o 0 1 o o o 1 18 + + o 2 11 o o o 2 8 o o o 3 4 - o o 3 12 o o o 3 19 o + o 3 15 o o o 3 14 o + o 3 17 o + o 4 5 o o o 4 13 o o o 4 16 o o o 5 14 o o o 5 17 o o o 6 9 o o o 7 10 o o o 8 11 o o o 8 18 o + o 11 18 o + o 12 19 o + o 13 16 o o o 14 17 o o o 15 19 o + o 20 21 o o o 22 23 o o o 