data_CaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.21
_cell_length_b   9.86
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2S5
_chemical_formula_sum   'Ca4 Sn8 S20'
_cell_volume   982.14
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.46  0.4  0.43  1.0
  Ca  Ca1  1  0.07  0.4  0.84  1.0
  Ca  Ca2  1  0.74  0.47  0.12  1.0
  Ca  Ca3  1  0.14  0.47  0.71  1.0
  Sn  Sn4  1  0.98  0.32  0.37  1.0
  Sn  Sn5  1  0.58  0.47  0.9  1.0
  Sn  Sn6  1  0.23  0.39  0.18  1.0
  Sn  Sn7  1  0.62  0.54  0.65  1.0
  Sn  Sn8  1  0.23  0.54  0.18  1.0
  Sn  Sn9  1  0.62  0.39  0.65  1.0
  Sn  Sn10  1  0.98  0.47  0.37  1.0
  Sn  Sn11  1  0.58  0.32  0.9  1.0
  S  S12  1  0.08  0.4  0.11  1.0
  S  S13  1  0.68  0.4  0.17  1.0
  S  S14  1  0.13  0.47  0.44  1.0
  S  S15  1  0.53  0.47  0.38  1.0
  S  S16  1  0.83  0.55  0.15  1.0
  S  S17  1  0.43  0.38  0.13  1.0
  S  S18  1  0.38  0.48  0.4  1.0
  S  S19  1  0.77  0.31  0.42  1.0
  S  S20  1  0.38  0.31  0.4  1.0
  S  S21  1  0.77  0.48  0.42  1.0
  S  S22  1  0.83  0.38  0.15  1.0
  S  S23  1  0.43  0.55  0.13  1.0
  S  S24  1  0.83  0.68  0.29  1.0
  S  S25  1  0.43  0.11  0.98  1.0
  S  S26  1  0.38  0.75  0.26  1.0
  S  S27  1  0.78  0.18  0.57  1.0
  S  S28  1  0.38  0.18  0.26  1.0
  S  S29  1  0.78  0.75  0.57  1.0
  S  S30  1  0.83  0.11  0.29  1.0
  S  S31  1  0.43  0.68  0.98  1.0

data_CaSn2S5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.55
_cell_length_b   9.86
_cell_length_c   15.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaSn2S5
_chemical_formula_sum   'Ca4 Sn8 S20'
_cell_volume   982.14
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.07  0.47  0.46  1.0
  Ca  Ca1  2  0.34  0.53  0.14  1.0
  Sn  Sn2  2  0.13  0.39  0.98  1.0
  Sn  Sn3  2  0.13  0.54  0.98  1.0
  Sn  Sn4  2  0.4  0.46  0.62  1.0
  Sn  Sn5  2  0.4  0.61  0.62  1.0
  S  S6  2  0.21  0.75  0.83  1.0
  S  S7  2  0.21  0.18  0.83  1.0
  S  S8  2  0.33  0.47  0.47  1.0
  S  S9  2  0.35  0.62  0.83  1.0
  S  S10  2  0.35  0.45  0.83  1.0
  S  S11  2  0.37  0.45  0.23  1.0
  S  S12  2  0.37  0.62  0.23  1.0
  S  S13  2  0.39  0.47  0.08  1.0
  S  S14  2  0.48  0.25  0.78  1.0
  S  S15  2  0.48  0.82  0.78  1.0

Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S
Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S 0 15 o o o 0 18 o o o 0 20 o o o 1 3 o o o 1 12 o o + 2 13 o o o 2 16 o o o 2 22 o o o 3 14 o o o 4 10 o o o 5 11 o o o 6 8 o o o 7 9 o o o 16 24 o o o 16 22 o o o 17 23 o o o 18 20 o o o 19 27 o o o 19 21 o o o 19 30 o o o 20 28 o o o 23 31 o o - 23 26 o o o 24 29 o o o 25 28 o o + 26 31 o o - 27 30 o o o 