data_ScSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSn3
_chemical_formula_sum   'Sc1 Sn3'
_cell_volume   100.74
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.61  0.0  0.84  1.0
  Sn  Sn2  1  0.61  0.61  0.0  1.0
  Sn  Sn3  1  0.0  0.61  0.84  1.0

data_ScSn3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScSn3
_chemical_formula_sum   'Sc2 Sn6'
_cell_volume   201.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  4  0.31  0.31  0.84  1.0
  Sn  Sn2  2  0.11  0.5  0.0  1.0

Sc Sn Sn Sn
Sc Sn Sn Sn 0 1 - o - 0 3 o - - 1 2 o - + 2 3 + o - 