data_Sc2TiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiSn
_chemical_formula_sum   'Sc2 Ti1 Sn1'
_cell_volume   87.17
_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  0.85  0.85  0.23  1.0
  Sc  Sc1  1  0.0  0.0  0.64  1.0
  Ti  Ti3  1  0.0  0.0  0.78  1.0
  Sn  Sn2  1  0.85  0.85  0.28  1.0

data_Sc2TiSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TiSn
_chemical_formula_sum   'Sc4 Ti2 Sn2'
_cell_volume   174.34
_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  0.64  1.0
  Sc  Sc1  2  0.35  0.5  0.23  1.0
  Ti  Ti2  2  0.0  0.0  0.78  1.0
  Sn  Sn3  2  0.35  0.5  0.28  1.0

Sc Sc Ti Sn
Sc Sc Ti Sn 0 3 o o o 1 2 o o o 