data_BaGaGe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaGe4
_chemical_formula_sum   'Ba1 Ga1 Ge4'
_cell_volume   143.54
_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  0.23  0.23  0.23  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.19  0.19  0.12  1.0
  Ge  Ge3  1  0.19  0.12  0.19  1.0
  Ge  Ge4  1  0.12  0.19  0.19  1.0
  Ge  Ge5  1  0.12  0.12  0.12  1.0

data_BaGaGe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   14.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaGaGe4
_chemical_formula_sum   'Ba3 Ga3 Ge12'
_cell_volume   430.62
_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  0.77  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Ge  Ge2  9  0.05  0.02  0.83  1.0
  Ge  Ge3  3  0.0  0.0  0.88  1.0

Ba Ga Ge Ge Ge Ge
BaGaGe4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent Ga(1) and three equivalent Ge(1) atoms. All Ba(1)-Ga(1) bond lengths are 3.68 Å. All Ba(1)-Ge(1) bond lengths are 0.98 Å. Ga(1) is bonded to three equivalent Ba(1) and one Ge(2) atom to form distorted corner-sharing GaBa3Ge tetrahedra. The Ga(1)-Ge(2) bond length is 1.73 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Ga(1) and three equivalent Ge(1) atoms. All Ge(2)-Ge(1) bond lengths are 0.72 Å. In the second Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ge(2), and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 0.42 Å.