data_Ba4MgIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   7.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4MgIn
_chemical_formula_sum   'Ba4 Mg1 In1'
_cell_volume   284.92
_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  0.52  0.52  0.92  1.0
  Ba  Ba1  1  0.52  0.92  0.52  1.0
  Ba  Ba2  1  0.92  0.52  0.52  1.0
  Ba  Ba3  1  0.92  0.92  0.92  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0
  In  In4  1  0.83  0.83  0.83  1.0

data_Ba4MgIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   18.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba4MgIn
_chemical_formula_sum   'Ba12 Mg3 In3'
_cell_volume   854.77
_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  9  0.07  0.53  0.01  1.0
  Ba  Ba1  3  0.0  0.0  0.08  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.17  1.0

Ba Ba Ba Ba Mg In
Ba4MgIn crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), and one In(1) atom. Both Ba(1)-Ba(1) bond lengths are 2.96 Å. Both Ba(1)-Mg(1) bond lengths are 3.72 Å. The Ba(1)-In(1) bond length is 3.65 Å. In the second Ba site, Ba(2) is bonded in a linear geometry to one Mg(1) and one In(1) atom. The Ba(2)-Mg(1) bond length is 1.39 Å. The Ba(2)-In(1) bond length is 1.61 Å. Mg(1) is bonded in a single-bond geometry to one Ba(2) and six equivalent Ba(1) atoms. In(1) is bonded in a single-bond geometry to one Ba(2) and three equivalent Ba(1) atoms.