data_BaLaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaAs
_chemical_formula_sum   'Ba1 La1 As1'
_cell_volume   102.25
_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  Ba1  1  0.71  0.71  0.71  1.0
  La  La2  1  0.57  0.57  0.57  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaLaAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLaAs
_chemical_formula_sum   'Ba3 La3 As3'
_cell_volume   306.74
_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  0.29  1.0
  La  La1  3  0.0  0.0  0.43  1.0
  As  As2  3  0.0  0.0  0.0  1.0

Ba La As
BaLaAs is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to one La(1) and four equivalent As(1) atoms. The Ba(1)-La(1) bond length is 1.86 Å. There are three shorter (3.08 Å) and one longer (3.71 Å) Ba(1)-As(1) bond length. La(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent As(1) atoms. All La(1)-As(1) bond lengths are 3.29 Å. As(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent La(1) atoms.