data_BaIn4Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn4Ge
_chemical_formula_sum   'Ba1 In4 Ge1'
_cell_volume   178.47
_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  0.7  0.7  0.7  1.0
  In  In2  1  0.34  0.59  0.59  1.0
  In  In3  1  0.59  0.59  0.34  1.0
  In  In4  1  0.59  0.34  0.59  1.0
  In  In5  1  0.34  0.34  0.34  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0

data_BaIn4Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaIn4Ge
_chemical_formula_sum   'Ba3 In12 Ge3'
_cell_volume   535.42
_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  0.3  1.0
  In  In1  9  0.17  0.08  0.49  1.0
  In  In2  3  0.0  0.0  0.66  1.0
  Ge  Ge3  3  0.0  0.0  0.0  1.0

Ba In In In In Ge
BaIn4Ge crystallizes in the trigonal R3m space group. Ba(1) is bonded to three equivalent In(2), six equivalent In(1), and three equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing BaIn9Ge3 cuboctahedra. All Ba(1)-In(2) bond lengths are 3.67 Å. There are three shorter (3.12 Å) and three longer (3.50 Å) Ba(1)-In(1) bond lengths. All Ba(1)-Ge(1) bond lengths are 3.69 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one In(2), and two equivalent In(1) atoms. The In(1)-In(2) bond length is 2.72 Å. Both In(1)-In(1) bond lengths are 1.57 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. Ge(1) is bonded in a trigonal planar geometry to three equivalent Ba(1) atoms.