data_CdAg2Sn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   59.36
_cell_angle_beta   59.36
_cell_angle_gamma   59.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2Sn3S8
_chemical_formula_sum   'Cd1 Ag2 Sn3 S8'
_cell_volume   326.03
_cell_formula_units_Z   1
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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.0  0.0  0.27  1.0
  Ag  Ag2  1  0.0  0.0  0.84  1.0
  Sn  Sn3  1  0.08  0.11  0.18  1.0
  Sn  Sn4  1  0.0  0.78  0.18  1.0
  Sn  Sn5  1  0.92  0.11  0.18  1.0
  S  S6  1  0.0  0.0  0.67  1.0
  S  S7  1  0.94  0.19  0.11  1.0
  S  S8  1  0.0  0.62  0.11  1.0
  S  S9  1  0.06  0.19  0.11  1.0
  S  S10  1  0.0  0.0  0.44  1.0
  S  S11  1  0.06  0.81  0.0  1.0
  S  S12  1  0.0  0.38  0.0  1.0
  S  S13  1  0.94  0.81  0.0  1.0

data_CdAg2Sn3S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.76
_cell_angle_alpha   60.32
_cell_angle_beta   60.32
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2Sn3S8
_chemical_formula_sum   'Cd1 Ag2 Sn3 S8'
_cell_volume   326.03
_cell_formula_units_Z   1
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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.0  0.16  0.84  1.0
  Ag  Ag2  1  0.0  0.73  0.27  1.0
  Sn  Sn3  1  0.22  0.82  0.97  1.0
  Sn  Sn4  1  0.89  0.82  0.22  1.0
  Sn  Sn5  1  0.89  0.82  0.37  1.0
  S  S6  1  0.0  0.33  0.67  1.0
  S  S7  1  0.0  0.56  0.44  1.0
  S  S8  1  0.19  1.0  0.75  1.0
  S  S9  1  0.19  1.0  0.87  1.0
  S  S10  1  0.38  0.89  0.73  1.0
  S  S11  1  0.62  1.0  0.38  1.0
  S  S12  1  0.81  0.89  0.24  1.0
  S  S13  1  0.81  0.89  0.35  1.0

Cd Ag Ag Sn Sn Sn S S S S S S S S