data_LaMgBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgBe
_chemical_formula_sum   'La1 Mg1 Be1'
_cell_volume   79.32
_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  La1  1  0.41  0.41  0.41  1.0
  Mg  Mg2  1  0.71  0.71  0.71  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_LaMgBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaMgBe
_chemical_formula_sum   'La3 Mg3 Be3'
_cell_volume   237.95
_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  0.59  1.0
  Mg  Mg1  3  0.0  0.0  0.29  1.0
  Be  Be2  3  0.0  0.0  -0.0  1.0

La Mg Be
La Mg Be 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 
MgBeLa is half-Heusler structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to three equivalent Be(1) and four equivalent La(1) atoms to form MgLa4Be3 hexagonal pyramids that share corners with three equivalent La(1)Mg4Be3 hexagonal pyramids, corners with six equivalent Mg(1)La4Be3 hexagonal pyramids, edges with three equivalent La(1)Mg4Be3 hexagonal pyramids, and edges with six equivalent Mg(1)La4Be3 hexagonal pyramids. All Mg(1)-Be(1) bond lengths are 2.82 Å. There are three shorter (2.82 Å) and one longer (3.48 Å) Mg(1)-La(1) bond length. Be(1) is bonded in a hexagonal planar geometry to three equivalent Mg(1) and three equivalent La(1) atoms. All Be(1)-La(1) bond lengths are 2.93 Å. La(1) is bonded to four equivalent Mg(1) and three equivalent Be(1) atoms to form distorted LaMg4Be3 hexagonal pyramids that share corners with three equivalent Mg(1)La4Be3 hexagonal pyramids, corners with six equivalent La(1)Mg4Be3 hexagonal pyramids, edges with three equivalent Mg(1)La4Be3 hexagonal pyramids, and edges with six equivalent La(1)Mg4Be3 hexagonal pyramids.