data_LaBeGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeGa
_chemical_formula_sum   'La1 Be1 Ga1'
_cell_volume   66.1
_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
  La  La2  1  0.81  0.81  0.81  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.6  0.6  0.6  1.0

data_LaBeGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaBeGa
_chemical_formula_sum   'La3 Be3 Ga3'
_cell_volume   198.31
_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
  La  La0  3  0.0  0.0  0.19  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Ga  Ga2  3  0.0  0.0  0.4  1.0

La Be Ga
La Be Ga 0 2 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 1 + + + 1 2 o - - 1 2 - o - 1 2 - - o 
BeLaGa is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Ga(1) atoms. The Be(1)-La(1) bond length is 2.07 Å. All Be(1)-Ga(1) bond lengths are 2.71 Å. La(1) is bonded in a distorted linear geometry to one Be(1) and four equivalent Ga(1) atoms. There is one shorter (2.33 Å) and three longer (2.96 Å) La(1)-Ga(1) bond lengths. Ga(1) is bonded in a distorted single-bond geometry to three equivalent Be(1) and four equivalent La(1) atoms.