data_Ca3SnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07
_cell_length_b   8.07
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3SnS5
_chemical_formula_sum   'Ca6 Sn2 S10'
_cell_volume   403.09
_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
  Ca  Ca0  1  0.66  0.0  0.23  1.0
  Ca  Ca1  1  0.7  0.95  0.23  1.0
  Ca  Ca2  1  0.67  0.04  0.23  1.0
  Ca  Ca3  1  0.41  0.0  0.8  1.0
  Ca  Ca4  1  0.33  0.04  0.8  1.0
  Ca  Ca5  1  0.3  0.95  0.8  1.0
  Sn  Sn6  1  0.0  0.0  0.47  1.0
  Sn  Sn7  1  0.0  0.0  0.9  1.0
  S  S8  1  0.0  0.66  0.54  1.0
  S  S9  1  0.04  0.33  0.54  1.0
  S  S10  1  0.04  0.33  0.97  1.0
  S  S11  1  0.0  0.66  0.97  1.0
  S  S12  1  0.05  0.65  0.11  1.0
  S  S13  1  0.91  0.0  0.11  1.0
  S  S14  1  0.08  0.34  0.11  1.0
  S  S15  1  0.92  0.34  0.69  1.0
  S  S16  1  0.16  0.0  0.69  1.0
  S  S17  1  0.95  0.65  0.69  1.0

data_Ca3SnS5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.14
_cell_length_b   8.07
_cell_length_c   8.07
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3SnS5
_chemical_formula_sum   'Ca6 Sn2 S10'
_cell_volume   403.09
_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
  Ca  Ca0  1  0.23  0.66  0.0  1.0
  Ca  Ca1  1  0.23  0.67  0.04  1.0
  Ca  Ca2  1  0.23  0.7  0.95  1.0
  Ca  Ca3  1  0.8  0.3  0.95  1.0
  Ca  Ca4  1  0.8  0.33  0.04  1.0
  Ca  Ca5  1  0.8  0.41  0.0  1.0
  Sn  Sn6  1  0.47  0.0  0.0  1.0
  Sn  Sn7  1  0.9  0.0  0.0  1.0
  S  S8  1  0.11  0.05  0.65  1.0
  S  S9  1  0.11  0.08  0.34  1.0
  S  S10  1  0.11  0.91  0.0  1.0
  S  S11  1  0.54  0.0  0.66  1.0
  S  S12  1  0.54  0.04  0.33  1.0
  S  S13  1  0.69  0.16  0.0  1.0
  S  S14  1  0.69  0.92  0.34  1.0
  S  S15  1  0.69  0.95  0.65  1.0
  S  S16  1  0.97  0.0  0.66  1.0
  S  S17  1  0.97  0.04  0.33  1.0

Ca Ca Ca Ca Ca Ca Sn Sn S S S S S S S S S S
Ca Ca Ca Ca Ca Ca Sn Sn S S S S S S S S S S 0 2 o o o 0 1 o - o 1 13 o + o 3 5 o - o 3 4 o o o 4 5 o - o 4 16 o o o 5 16 o + o 6 16 o o o 7 13 - o + 7 16 o o o 8 17 - o o 9 15 - o o 10 14 o o + 11 12 o o + 