data_Sc2SnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.77
_cell_angle_alpha   106.38
_cell_angle_beta   106.38
_cell_angle_gamma   53.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SnBr
_chemical_formula_sum   'Sc2 Sn1 Br1'
_cell_volume   97.85
_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  Sc1  1  0.28  0.0  0.59  1.0
  Sc  Sc2  1  0.4  0.0  0.84  1.0
  Sn  Sn3  1  0.84  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sc2SnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.36
_cell_length_c   6.77
_cell_angle_alpha   106.38
_cell_angle_beta   90.0
_cell_angle_gamma   116.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SnBr
_chemical_formula_sum   'Sc2 Sn1 Br1'
_cell_volume   97.85
_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  0.6  0.16  1.0
  Sc  Sc1  1  0.0  0.72  0.41  1.0
  Sn  Sn2  1  0.0  0.16  0.79  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sc Sc Sn Br
Sc2SnBr crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a bent 150 degrees geometry to one Sc(2) and one Sn(1) atom. The Sc(1)-Sc(2) bond length is 1.63 Å. The Sc(1)-Sn(1) bond length is 2.72 Å. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Sc(1), one Sn(1), and three equivalent Br(1) atoms. The Sc(2)-Sn(1) bond length is 2.72 Å. There are a spread of Sc(2)-Br(1) bond distances ranging from 2.29-3.54 Å. Sn(1) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(2), and one Br(1) atom. The Sn(1)-Br(1) bond length is 1.78 Å. Br(1) is bonded in a 3-coordinate geometry to three equivalent Sc(2) and one Sn(1) atom.