data_BeBMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   3.7
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBMo
_chemical_formula_sum   'Be1 B1 Mo1'
_cell_volume   35.76
_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
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.61  0.61  0.61  1.0
  Mo  Mo2  1  0.31  0.31  0.31  1.0

data_BeBMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeBMo
_chemical_formula_sum   'Be3 B3 Mo3'
_cell_volume   107.27
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  B  B1  3  0.0  0.0  0.39  1.0
  Mo  Mo2  3  0.0  0.0  0.69  1.0

Be B Mo
BeMoB is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded to four equivalent Mo(1) and three equivalent B(1) atoms to form distorted BeB3Mo4 hexagonal pyramids that share corners with six equivalent Mo(1)Be4B4 hexagonal bipyramids, corners with four equivalent B(1)Be3Mo4 hexagonal pyramids, corners with six equivalent Be(1)B3Mo4 hexagonal pyramids, edges with three equivalent Mo(1)Be4B4 hexagonal bipyramids, edges with six equivalent Be(1)B3Mo4 hexagonal pyramids, and edges with six equivalent B(1)Be3Mo4 hexagonal pyramids. There are three shorter (2.15 Å) and one longer (2.78 Å) Be(1)-Mo(1) bond length. All Be(1)-B(1) bond lengths are 2.19 Å. Mo(1) is bonded to four equivalent Be(1) and four equivalent B(1) atoms to form distorted MoBe4B4 hexagonal bipyramids that share corners with six equivalent Be(1)B3Mo4 hexagonal pyramids, corners with six equivalent B(1)Be3Mo4 hexagonal pyramids, edges with twelve equivalent Mo(1)Be4B4 hexagonal bipyramids, edges with three equivalent Be(1)B3Mo4 hexagonal pyramids, and edges with three equivalent B(1)Be3Mo4 hexagonal pyramids. There are three shorter (2.15 Å) and one longer (2.78 Å) Mo(1)-B(1) bond length. B(1) is bonded to three equivalent Be(1) and four equivalent Mo(1) atoms to form distorted BBe3Mo4 hexagonal pyramids that share corners with six equivalent Mo(1)Be4B4 hexagonal bipyramids, corners with four equivalent Be(1)B3Mo4 hexagonal pyramids, corners with six equivalent B(1)Be3Mo4 hexagonal pyramids, edges with three equivalent Mo(1)Be4B4 hexagonal bipyramids, edges with six equivalent Be(1)B3Mo4 hexagonal pyramids, and edges with six equivalent B(1)Be3Mo4 hexagonal pyramids.