data_La2CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CrB
_chemical_formula_sum   'La2 Cr1 B1'
_cell_volume   92.33
_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  0.38  0.38  0.38  1.0
  La  La3  1  0.79  0.79  0.79  1.0
  Cr  Cr1  1  0.59  0.59  0.59  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La2CrB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2CrB
_chemical_formula_sum   'La6 Cr3 B3'
_cell_volume   276.99
_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  0.21  1.0
  La  La1  3  0.0  0.0  0.62  1.0
  Cr  Cr2  3  0.0  0.0  0.41  1.0
  B  B3  3  0.0  0.0  0.0  1.0

La La Cr B
La La Cr B 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 + o + 1 3 o + + 1 3 + + o 1 3 + + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 2 3 o + + 2 3 + o + 2 3 + + o 
La2CrB is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent B(1) atoms. The La(1)-Cr(1) bond length is 2.56 Å. All La(1)-B(1) bond lengths are 2.99 Å. In the second La site, La(2) is bonded in a distorted linear geometry to one Cr(1) and one B(1) atom. The La(2)-Cr(1) bond length is 2.56 Å. The La(2)-B(1) bond length is 2.56 Å. Cr(1) is bonded in a distorted linear geometry to one La(1) and one La(2) atom. B(1) is bonded in a 4-coordinate geometry to one La(2) and three equivalent La(1) atoms.