data_Mg2ScSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   133.14
_cell_angle_beta   133.14
_cell_angle_gamma   68.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScSn
_chemical_formula_sum   'Mg2 Sc1 Sn1'
_cell_volume   89.93
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.21  0.0  0.3  1.0
  Sc  Sc2  1  0.0  0.0  0.6  1.0
  Sn  Sn3  1  0.0  0.21  0.3  1.0

data_Mg2ScSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.56
_cell_angle_alpha   113.43
_cell_angle_beta   113.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScSn
_chemical_formula_sum   'Mg2 Sc1 Sn1'
_cell_volume   89.93
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.3  0.09  0.09  1.0
  Sc  Sc2  1  0.6  0.6  0.6  1.0
  Sn  Sn3  1  0.09  0.3  0.09  1.0

Mg Mg Sc Sn
Mg Mg Sc Sn 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 
Mg2ScSn crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Sn(1) atom. The Mg(1)-Sc(1) bond length is 2.23 Å. The Mg(1)-Sn(1) bond length is 1.22 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one Sn(1) atom. There is one shorter (2.61 Å) and one longer (3.47 Å) Mg(2)-Sc(1) bond length. The Mg(2)-Sn(1) bond length is 1.32 Å. Sc(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Mg(2), and two equivalent Sn(1) atoms. There is one shorter (2.61 Å) and one longer (3.47 Å) Sc(1)-Sn(1) bond length. Sn(1) is bonded in a 2-coordinate geometry to one Mg(1), one Mg(2), and two equivalent Sc(1) atoms.