data_Mg2ScRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScRh
_chemical_formula_sum   'Mg2 Sc1 Rh1'
_cell_volume   74.99
_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  0.38  0.2  0.55  1.0
  Mg  Mg1  1  0.38  0.8  0.55  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Rh  Rh2  1  0.75  0.0  0.0  1.0

data_Mg2ScRh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   115.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScRh
_chemical_formula_sum   'Mg2 Sc1 Rh1'
_cell_volume   74.99
_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  0.55  0.38  0.2  1.0
  Mg  Mg1  1  0.55  0.38  0.8  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.0  0.75  0.0  1.0

Mg Mg Sc Rh
Mg Mg Sc Rh 0 2 o o o 0 2 o o + 0 1 o - o 1 3 o + o 1 3 o + + 2 3 - o o 
Mg2ScRh crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(1), and two equivalent Rh(1) atoms. Both Mg(1)-Mg(1) bond lengths are 3.10 Å. There is one shorter (2.07 Å) and one longer (3.12 Å) Mg(1)-Mg(2) bond length. There is one shorter (2.25 Å) and one longer (2.45 Å) Mg(1)-Sc(1) bond length. There is one shorter (2.93 Å) and one longer (3.09 Å) Mg(1)-Rh(1) bond length. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and two equivalent Rh(1) atoms. There is one shorter (2.25 Å) and one longer (2.45 Å) Mg(2)-Rh(1) bond length. Sc(1) is bonded in a single-bond geometry to two equivalent Mg(1) and one Rh(1) atom. The Sc(1)-Rh(1) bond length is 1.29 Å. Rh(1) is bonded in a 1-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), and one Sc(1) atom.