data_BaCrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrGa
_chemical_formula_sum   'Ba1 Cr1 Ga1'
_cell_volume   107.75
_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  0.67  0.67  0.67  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.78  0.78  0.78  1.0

data_BaCrGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCrGa
_chemical_formula_sum   'Ba3 Cr3 Ga3'
_cell_volume   323.26
_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  0.33  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Ga  Ga2  3  0.0  0.0  0.22  1.0

Ba Cr Ga
Ba Cr Ga 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 
BaCrGa crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to three equivalent Cr(1) and one Ga(1) atom. All Ba(1)-Cr(1) bond lengths are 3.08 Å. The Ba(1)-Ga(1) bond length is 1.46 Å. Cr(1) is bonded to three equivalent Ba(1) and one Ga(1) atom to form corner-sharing CrBa3Ga trigonal pyramids. The Cr(1)-Ga(1) bond length is 2.92 Å. Ga(1) is bonded in a single-bond geometry to one Ba(1) and one Cr(1) atom.