data_ScGa2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   9.15
_cell_angle_alpha   21.16
_cell_angle_beta   21.16
_cell_angle_gamma   21.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Sn
_chemical_formula_sum   'Sc1 Ga2 Sn1'
_cell_volume   87.39
_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  Sc2  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.77  1.0
  Ga  Ga1  1  0.0  0.0  0.05  1.0
  Sn  Sn3  1  0.0  0.0  0.41  1.0

data_ScGa2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   3.36
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   102.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScGa2Sn
_chemical_formula_sum   'Sc2 Ga4 Sn2'
_cell_volume   174.79
_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
  Ga  Ga1  2  0.0  0.0  0.23  1.0
  Ga  Ga2  2  0.0  0.0  0.95  1.0
  Sn  Sn3  2  0.0  0.0  0.59  1.0

Sc Ga Ga Sn
ScGa2Sn crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a distorted single-bond geometry to one Ga(1) and one Ga(2) atom. The Sc(1)-Ga(1) bond length is 2.08 Å. The Sc(1)-Ga(2) bond length is 0.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to one Sc(1) and one Sn(1) atom. The Ga(1)-Sn(1) bond length is 3.29 Å. In the second Ga site, Ga(2) is bonded in a single-bond geometry to one Sc(1) and one Sn(1) atom. The Ga(2)-Sn(1) bond length is 3.29 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Ga(1); one Ga(2); and six Sn(1,1) atoms to form a mixture of distorted corner and edge-sharing SnGa2Sn6 hexagonal bipyramids. All Sn(1)-Sn(1,1) bond lengths are 3.36 Å. In the second Sn site, Sn(1) is bonded to one Ga(1); one Ga(2); and six Sn(1,1) atoms to form a mixture of distorted corner and edge-sharing SnGa2Sn6 hexagonal bipyramids. The Sn(1)-Ga(1) bond length is 3.29 Å. The Sn(1)-Ga(2) bond length is 3.29 Å. Both Sn(1)-Sn(1) bond lengths are 3.36 Å.