data_BaCrGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrGe
_chemical_formula_sum   'Ba1 Cr1 Ge1'
_cell_volume   87.28
_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  0.76  0.76  0.76  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.28  0.28  0.28  1.0

data_BaCrGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCrGe
_chemical_formula_sum   'Ba3 Cr3 Ge3'
_cell_volume   261.83
_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  0.24  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Ge  Ge2  3  0.0  0.0  0.72  1.0

Ba Cr Ge
BaCrGe is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent Cr(1) and six equivalent Ge(1) atoms. There is one shorter (2.92 Å) and three longer (3.09 Å) Ba(1)-Cr(1) bond lengths. There are three shorter (3.38 Å) and three longer (3.67 Å) Ba(1)-Ge(1) bond lengths. Cr(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent Ge(1) atoms. All Cr(1)-Ge(1) bond lengths are 2.94 Å. Ge(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Cr(1) atoms.