data_MgSc2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Ta
_chemical_formula_sum   'Mg1 Sc2 Ta1'
_cell_volume   85.57
_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
  Sc  Sc1  1  0.62  0.19  0.51  1.0
  Sc  Sc2  1  0.62  0.81  0.51  1.0
  Ta  Ta3  1  0.23  0.0  0.0  1.0

data_MgSc2Ta
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.44
_cell_length_b   3.03
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgSc2Ta
_chemical_formula_sum   'Mg1 Sc2 Ta1'
_cell_volume   85.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc1  1  0.62  0.5  0.19  1.0
  Sc  Sc2  1  0.62  0.5  0.81  1.0
  Ta  Ta3  1  0.23  0.0  0.0  1.0

Mg Sc Sc Ta
MgSc2Ta crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted single-bond geometry to two equivalent Sc(2) and one Ta(1) atom. There is one shorter (2.51 Å) and one longer (2.56 Å) Mg(1)-Sc(2) bond length. The Mg(1)-Ta(1) bond length is 1.26 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 3-coordinate geometry to two equivalent Sc(2) and two equivalent Ta(1) atoms. There is one shorter (2.03 Å) and one longer (3.41 Å) Sc(1)-Sc(2) bond length. There is one shorter (2.51 Å) and one longer (2.56 Å) Sc(1)-Ta(1) bond length. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Ta(1) atoms. Both Sc(2)-Sc(2) bond lengths are 3.03 Å. There is one shorter (2.97 Å) and one longer (3.01 Å) Sc(2)-Ta(1) bond length. Ta(1) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Sc(1), and two equivalent Sc(2) atoms.