data_ScGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2
_chemical_formula_sum   'Sc2 Ga4'
_cell_volume   105.64
_cell_formula_units_Z   2
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  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.88  0.88  0.88  1.0
  Ga  Ga0  1  0.81  0.81  0.69  1.0
  Ga  Ga1  1  0.69  0.81  0.81  1.0
  Ga  Ga2  1  0.81  0.69  0.81  1.0
  Ga  Ga3  1  0.69  0.69  0.69  1.0

data_ScGa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScGa2
_chemical_formula_sum   'Sc6 Ga12'
_cell_volume   316.93
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.12  1.0
  Ga  Ga2  9  0.08  0.04  0.23  1.0
  Ga  Ga3  3  0.0  0.0  0.31  1.0

Sc Sc Ga Ga Ga Ga
ScGa2 crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one Sc(2), three equivalent Ga(1), and three equivalent Ga(2) atoms. The Sc(1)-Sc(2) bond length is 1.61 Å. All Sc(1)-Ga(1) bond lengths are 3.02 Å. All Sc(1)-Ga(2) bond lengths are 3.08 Å. In the second Sc site, Sc(2) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1) and three equivalent Ga(1) atoms. All Sc(2)-Ga(1) bond lengths are 1.40 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(2), one Ga(2), and two equivalent Ga(1) atoms. The Ga(1)-Ga(2) bond length is 1.14 Å. Both Ga(1)-Ga(1) bond lengths are 0.66 Å. In the second Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Ga(1) atoms.