data_Ba6Zr(Zn3S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.72
_cell_length_b   12.72
_cell_length_c   12.72
_cell_angle_alpha   98.75
_cell_angle_beta   98.75
_cell_angle_gamma   134.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Zr(Zn3S7)2
_chemical_formula_sum   'Ba12 Zr2 Zn12 S28'
_cell_volume   1362.06
_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
  Ba  Ba0  1  0.8  0.48  0.96  1.0
  Ba  Ba1  1  0.48  0.8  0.0  1.0
  Ba  Ba2  1  0.8  0.09  0.0  1.0
  Ba  Ba3  1  0.48  0.2  0.96  1.0
  Ba  Ba4  1  0.0  0.26  0.48  1.0
  Ba  Ba5  1  0.28  0.03  0.52  1.0
  Ba  Ba6  1  0.28  0.03  0.48  1.0
  Ba  Ba7  1  0.0  0.26  0.44  1.0
  Ba  Ba8  1  0.03  0.28  0.52  1.0
  Ba  Ba9  1  0.26  0.0  0.48  1.0
  Ba  Ba10  1  0.26  0.0  0.44  1.0
  Ba  Ba11  1  0.03  0.28  0.48  1.0
  Zr  Zr12  1  0.0  0.0  0.96  1.0
  Zr  Zr13  1  0.0  0.0  0.0  1.0
  Zn  Zn14  1  0.48  0.8  0.47  1.0
  Zn  Zn15  1  0.52  0.77  0.47  1.0
  Zn  Zn16  1  0.77  0.48  0.47  1.0
  Zn  Zn17  1  0.8  0.52  0.47  1.0
  Zn  Zn18  1  0.8  0.48  0.49  1.0
  Zn  Zn19  1  0.77  0.52  0.49  1.0
  Zn  Zn20  1  0.52  0.8  0.49  1.0
  Zn  Zn21  1  0.48  0.77  0.49  1.0
  Zn  Zn22  1  0.34  0.94  0.96  1.0
  Zn  Zn23  1  0.94  0.34  0.0  1.0
  Zn  Zn24  1  0.06  0.34  0.96  1.0
  Zn  Zn25  1  0.23  0.94  0.0  1.0
  S  S26  1  0.26  0.42  0.96  1.0
  S  S27  1  0.03  0.87  0.0  1.0
  S  S28  1  0.26  0.15  0.0  1.0
  S  S29  1  0.03  0.13  0.96  1.0
  S  S30  1  0.87  0.54  0.0  1.0
  S  S31  1  0.42  0.74  0.96  1.0
  S  S32  1  0.42  0.26  0.0  1.0
  S  S33  1  0.87  0.03  0.96  1.0
  S  S34  1  0.8  0.49  0.07  1.0
  S  S35  1  0.2  0.08  0.07  1.0
  S  S36  1  0.08  0.8  0.07  1.0
  S  S37  1  0.49  0.2  0.07  1.0
  S  S38  1  0.49  0.8  0.89  1.0
  S  S39  1  0.08  0.2  0.89  1.0
  S  S40  1  0.2  0.49  0.89  1.0
  S  S41  1  0.8  0.08  0.89  1.0
  S  S42  1  0.86  0.85  0.96  1.0
  S  S43  1  0.42  0.44  0.0  1.0
  S  S44  1  0.58  0.44  0.96  1.0
  S  S45  1  0.71  0.85  0.0  1.0
  S  S46  1  0.15  0.86  0.96  1.0
  S  S47  1  0.13  0.42  0.0  1.0
  S  S48  1  0.85  0.86  0.0  1.0
  S  S49  1  0.44  0.42  0.96  1.0
  S  S50  1  0.0  0.0  0.48  1.0
  S  S51  1  0.0  0.0  0.44  1.0
  S  S52  1  0.0  0.28  0.48  1.0
  S  S53  1  0.28  0.0  0.48  1.0

data_Ba6Zr(Zn3S7)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.93
_cell_length_b   12.72
_cell_length_c   12.72
_cell_angle_alpha   81.25
_cell_angle_beta   67.04
_cell_angle_gamma   67.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Zr(Zn3S7)2
_chemical_formula_sum   'Ba12 Zr2 Zn12 S28'
_cell_volume   1362.06
_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
  Ba  Ba0  1  0.0  0.26  0.52  1.0
  Ba  Ba1  1  0.0  0.26  0.56  1.0
  Ba  Ba2  1  0.03  0.26  0.48  1.0
  Ba  Ba3  1  0.03  0.26  0.52  1.0
  Ba  Ba4  1  0.09  0.72  0.0  1.0
  Ba  Ba5  1  0.2  0.28  0.04  1.0
  Ba  Ba6  1  0.26  0.74  0.52  1.0
  Ba  Ba7  1  0.26  0.74  0.56  1.0
  Ba  Ba8  1  0.28  0.74  0.48  1.0
  Ba  Ba9  1  0.28  0.74  0.52  1.0
  Ba  Ba10  1  0.48  0.32  0.04  1.0
  Ba  Ba11  1  0.8  0.68  -0.0  1.0
  Zr  Zr12  1  0.0  0.0  0.0  1.0
  Zr  Zr13  1  0.0  0.0  0.04  1.0
  Zn  Zn14  1  0.34  0.6  0.0  1.0
  Zn  Zn15  1  0.34  0.72  0.04  1.0
  Zn  Zn16  1  0.48  0.28  0.53  1.0
  Zn  Zn17  1  0.48  0.32  0.51  1.0
  Zn  Zn18  1  0.52  0.25  0.51  1.0
  Zn  Zn19  1  0.52  0.28  0.53  1.0
  Zn  Zn20  1  0.77  0.72  0.51  1.0
  Zn  Zn21  1  0.77  0.75  0.53  1.0
  Zn  Zn22  1  0.8  0.68  0.53  1.0
  Zn  Zn23  1  0.8  0.72  0.51  1.0
  Zn  Zn24  1  0.94  0.28  0.0  1.0
  Zn  Zn25  1  0.94  0.4  0.04  1.0
  S  S26  1  0.0  0.0  0.52  1.0
  S  S27  1  0.0  0.0  0.56  1.0
  S  S28  1  0.0  0.28  0.52  1.0
  S  S29  1  0.03  0.84  0.04  1.0
  S  S30  1  0.08  0.12  0.93  1.0
  S  S31  1  0.08  0.72  0.11  1.0
  S  S32  1  0.13  0.89  0.04  1.0
  S  S33  1  0.15  0.11  0.0  1.0
  S  S34  1  0.2  0.28  0.93  1.0
  S  S35  1  0.2  0.88  0.11  1.0
  S  S36  1  0.26  0.16  0.0  1.0
  S  S37  1  0.28  0.72  0.52  1.0
  S  S38  1  0.42  0.84  0.04  1.0
  S  S39  1  0.42  0.01  0.04  1.0
  S  S40  1  0.42  0.71  0.0  1.0
  S  S41  1  0.44  0.14  0.04  1.0
  S  S42  1  0.44  0.99  -0.0  1.0
  S  S43  1  0.49  0.31  0.93  1.0
  S  S44  1  0.49  0.72  0.11  1.0
  S  S45  1  0.54  0.33  0.0  1.0
  S  S46  1  0.74  0.67  0.04  1.0
  S  S47  1  0.8  0.28  0.93  1.0
  S  S48  1  0.8  0.69  0.11  1.0
  S  S49  1  0.85  0.01  0.04  1.0
  S  S50  1  0.85  0.86  0.0  1.0
  S  S51  1  0.86  0.29  0.04  1.0
  S  S52  1  0.86  0.99  0.0  1.0
  S  S53  1  0.87  0.16  0.0  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Zr Zr 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 S S S S S S