data_Na6Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   15.34
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   97.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Sn2S7
_chemical_formula_sum   'Na12 Sn4 S14'
_cell_volume   766.94
_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
  Na  Na0  1  0.17  0.56  0.33  1.0
  Na  Na1  1  0.41  0.56  0.08  1.0
  Na  Na2  1  0.42  0.44  0.48  1.0
  Na  Na3  1  0.18  0.44  0.74  1.0
  Na  Na4  1  0.81  0.48  0.43  1.0
  Na  Na5  1  0.79  0.48  0.79  1.0
  Na  Na6  1  0.79  0.33  0.7  1.0
  Na  Na7  1  0.8  0.67  0.11  1.0
  Na  Na8  1  0.0  0.0  0.0  1.0
  Na  Na9  1  0.01  0.0  0.41  1.0
  Na  Na10  1  0.78  0.52  0.39  1.0
  Na  Na11  1  0.8  0.52  0.02  1.0
  Sn  Sn26  1  0.71  0.04  0.04  1.0
  Sn  Sn27  1  0.87  0.04  0.37  1.0
  Sn  Sn28  1  0.88  0.96  0.78  1.0
  Sn  Sn29  1  0.72  0.96  0.44  1.0
  S  S12  1  0.99  0.92  0.94  1.0
  S  S13  1  0.6  0.08  0.87  1.0
  S  S14  1  0.83  0.33  0.56  1.0
  S  S15  1  0.77  0.33  0.66  1.0
  S  S16  1  0.76  0.67  0.25  1.0
  S  S17  1  0.82  0.67  0.16  1.0
  S  S18  1  0.33  0.94  0.72  1.0
  S  S19  1  0.25  0.94  0.68  1.0
  S  S20  1  0.26  0.06  0.09  1.0
  S  S21  1  0.34  0.06  0.13  1.0
  S  S22  1  0.79  0.5  0.7  1.0
  S  S23  1  0.8  0.5  0.11  1.0
  S  S24  1  0.98  0.08  0.54  1.0
  S  S25  1  0.61  0.92  0.28  1.0

data_Na6Sn2S7
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   15.34
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   97.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Sn2S7
_chemical_formula_sum   'Na12 Sn4 S14'
_cell_volume   766.94
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.01  0.0  0.41  1.0
  Na  Na2  1  0.17  0.56  0.33  1.0
  Na  Na3  1  0.18  0.44  0.74  1.0
  Na  Na4  1  0.41  0.56  0.08  1.0
  Na  Na5  1  0.42  0.44  0.48  1.0
  Na  Na6  1  0.78  0.52  0.39  1.0
  Na  Na7  1  0.79  0.33  0.7  1.0
  Na  Na8  1  0.79  0.48  0.79  1.0
  Na  Na9  1  0.8  0.52  0.02  1.0
  Na  Na10  1  0.8  0.67  0.11  1.0
  Na  Na11  1  0.81  0.48  0.43  1.0
  Sn  Sn12  1  0.71  0.04  0.04  1.0
  Sn  Sn13  1  0.72  0.96  0.44  1.0
  Sn  Sn14  1  0.87  0.04  0.37  1.0
  Sn  Sn15  1  0.88  0.96  0.78  1.0
  S  S16  1  0.25  0.94  0.68  1.0
  S  S17  1  0.26  0.06  0.09  1.0
  S  S18  1  0.33  0.94  0.72  1.0
  S  S19  1  0.34  0.06  0.13  1.0
  S  S20  1  0.6  0.08  0.87  1.0
  S  S21  1  0.61  0.92  0.28  1.0
  S  S22  1  0.76  0.67  0.25  1.0
  S  S23  1  0.77  0.33  0.66  1.0
  S  S24  1  0.79  0.5  0.7  1.0
  S  S25  1  0.8  0.5  0.11  1.0
  S  S26  1  0.82  0.67  0.16  1.0
  S  S27  1  0.83  0.33  0.56  1.0
  S  S28  1  0.98  0.08  0.54  1.0
  S  S29  1  0.99  0.92  0.94  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Sn Sn Sn Sn S S S S S S S S S S S S S S