data_Sc3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   135.74
_cell_angle_beta   135.74
_cell_angle_gamma   64.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Sn
_chemical_formula_sum   'Sc3 Sn1'
_cell_volume   92.29
_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
  Sc  Sc1  1  0.17  0.0  0.44  1.0
  Sc  Sc2  1  0.0  0.17  0.44  1.0
  Sn  Sn3  1  0.0  0.0  0.88  1.0

data_Sc3Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   122.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc3Sn
_chemical_formula_sum   'Sc6 Sn2'
_cell_volume   184.57
_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  4  0.41  0.41  0.27  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.0  0.0  0.88  1.0

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