data_BaIn4Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn4Ga
_chemical_formula_sum   'Ba1 In4 Ga1'
_cell_volume   181.65
_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
  Ba  Ba0  1  0.74  0.74  0.74  1.0
  In  In2  1  0.63  0.63  0.36  1.0
  In  In3  1  0.63  0.36  0.63  1.0
  In  In4  1  0.36  0.63  0.63  1.0
  In  In5  1  0.36  0.36  0.36  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_BaIn4Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   15.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaIn4Ga
_chemical_formula_sum   'Ba3 In12 Ga3'
_cell_volume   544.95
_cell_formula_units_Z   3
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
  Ba  Ba0  3  0.0  0.0  0.26  1.0
  In  In1  9  0.17  0.09  0.46  1.0
  In  In2  3  0.0  0.0  0.64  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Ba In In In In Ga
BaIn4Ga crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent In(2), six equivalent In(1), and four equivalent Ga(1) atoms. All Ba(1)-In(2) bond lengths are 3.74 Å. There are three shorter (3.32 Å) and three longer (3.38 Å) Ba(1)-In(1) bond lengths. There are three shorter (3.86 Å) and one longer (4.01 Å) Ba(1)-Ga(1) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one In(2), two equivalent In(1), and one Ga(1) atom. The In(1)-In(2) bond length is 2.87 Å. Both In(1)-In(1) bond lengths are 1.66 Å. The In(1)-Ga(1) bond length is 3.37 Å. In the second In site, In(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent In(1) atoms. Ga(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent In(1) atoms.