data_BaBeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeGe2
_chemical_formula_sum   'Ba1 Be1 Ge2'
_cell_volume   93.35
_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  0.4  0.4  0.4  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.8  0.8  0.8  1.0
  Ge  Ge3  1  0.6  0.6  0.6  1.0

data_BaBeGe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBeGe2
_chemical_formula_sum   'Ba3 Be3 Ge6'
_cell_volume   280.05
_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  0.6  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Ge  Ge2  3  0.0  0.0  0.2  1.0
  Ge  Ge3  3  0.0  0.0  0.4  1.0

Ba Be Ge Ge
Ba Be Ge Ge 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 o o o 
BaBeGe2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to three equivalent Be(1), one Ge(2), and three equivalent Ge(1) atoms. All Ba(1)-Be(1) bond lengths are 3.06 Å. The Ba(1)-Ge(2) bond length is 2.49 Å. All Ba(1)-Ge(1) bond lengths are 3.05 Å. Be(1) is bonded to three equivalent Ba(1) and one Ge(1) atom to form corner-sharing BeBa3Ge tetrahedra. The Be(1)-Ge(1) bond length is 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Be(1), and one Ge(2) atom. The Ge(1)-Ge(2) bond length is 2.49 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Ge(1) atom.