data_ScSi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   138.58
_cell_angle_beta   138.58
_cell_angle_gamma   60.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Sn
_chemical_formula_sum   'Sc1 Si2 Sn1'
_cell_volume   76.31
_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  0.85  1.0
  Si  Si1  1  0.0  0.98  0.43  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.98  0.0  0.43  1.0

data_ScSi2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   120.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScSi2Sn
_chemical_formula_sum   'Sc2 Si4 Sn2'
_cell_volume   152.62
_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  0.85  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Si  Si2  2  0.01  0.0  0.44  1.0
  Sn  Sn3  2  0.01  0.0  0.44  1.0

Sc Si Si Sn