The crystal structure described by Be4NbMo crystallizes in the trigonal P-3m1 space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent Be(3) and six equivalent Mo(1) atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent Be(3)Be6Nb3Mo3 cuboctahedra, edges with six equivalent Be(1)Be6Mo6 cuboctahedra, faces with two equivalent Be(2)Be6Nb6 cuboctahedra, and faces with eighteen equivalent Be(3)Be6Nb3Mo3 cuboctahedra. In the second Be site, Be(2) is bonded to six equivalent Be(3) and six equivalent Nb(1) atoms to form BeBe6Nb6 cuboctahedra that share corners with twelve equivalent Be(3)Be6Nb3Mo3 cuboctahedra, edges with six equivalent Be(2)Be6Nb6 cuboctahedra, faces with two equivalent Be(1)Be6Mo6 cuboctahedra, and faces with eighteen equivalent Be(3)Be6Nb3Mo3 cuboctahedra. In the third Be site, Be(3) is bonded to one Be(1), one Be(2), four equivalent Be(3), three equivalent Nb(1), and three equivalent Mo(1) atoms to form distorted BeBe6Nb3Mo3 cuboctahedra that share corners with two equivalent Be(1)Be6Mo6 cuboctahedra, corners with two equivalent Be(2)Be6Nb6 cuboctahedra, corners with fourteen equivalent Be(3)Be6Nb3Mo3 cuboctahedra, edges with six equivalent Be(3)Be6Nb3Mo3 cuboctahedra, faces with three equivalent Be(1)Be6Mo6 cuboctahedra, faces with three equivalent Be(2)Be6Nb6 cuboctahedra, and faces with twelve equivalent Be(3)Be6Nb3Mo3 cuboctahedra. Nb(1) is bonded in a 16-coordinate geometry to three equivalent Be(2), nine equivalent Be(3), three equivalent Nb(1), and one Mo(1) atom. Mo(1) is bonded in a 13-coordinate geometry to three equivalent Be(1), nine equivalent Be(3), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Be4NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.543
_cell_length_b   4.543
_cell_length_c   7.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   132.470
_cell_formula_units_Z   2
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  Be0  1  0.000  0.000  0.500  1.0
  Be  Be1  1  0.000  0.000  0.000  1.0
  Be  Be2  1  0.829  0.171  0.254  1.0
  Be  Be3  1  0.829  0.658  0.254  1.0
  Be  Be4  1  0.342  0.171  0.254  1.0
  Be  Be5  1  0.171  0.829  0.746  1.0
  Be  Be6  1  0.171  0.342  0.746  1.0
  Be  Be7  1  0.658  0.829  0.746  1.0
  Nb  Nb8  1  0.667  0.333  0.930  1.0
  Nb  Nb9  1  0.333  0.667  0.070  1.0
  Mo  Mo10  1  0.333  0.667  0.441  1.0
  Mo  Mo11  1  0.667  0.333  0.559  1.0
[/CIF]
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The crystal structure described by Be4NbMo crystallizes in the trigonal P-3m1 space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent Be(3) and six equivalent Mo(1) atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent Be(3)Be6Nb3Mo3 cuboctahedra, edges with six equivalent Be(1)Be6Mo6 cuboctahedra, faces with two equivalent Be(2)Be6Nb6 cuboctahedra, and faces with eighteen equivalent Be(3)Be6Nb3Mo3 cuboctahedra. In the second Be site, Be(2) is bonded to six equivalent Be(3) and six equivalent Nb(1) atoms to form BeBe6Nb6 cuboctahedra that share corners with twelve equivalent Be(3)Be6Nb3Mo3 cuboctahedra, edges with six equivalent Be(2)Be6Nb6 cuboctahedra, faces with two equivalent Be(1)Be6Mo6 cuboctahedra, and faces with eighteen equivalent Be(3)Be6Nb3Mo3 cuboctahedra. In the third Be site, Be(3) is bonded to one Be(1), one Be(2), four equivalent Be(3), three equivalent Nb(1), and three equivalent Mo(1) atoms to form distorted BeBe6Nb3Mo3 cuboctahedra that share corners with two equivalent Be(1)Be6Mo6 cuboctahedra, corners with two equivalent Be(2)Be6Nb6 cuboctahedra, corners with fourteen equivalent Be(3)Be6Nb3Mo3 cuboctahedra, edges with six equivalent Be(3)Be6Nb3Mo3 cuboctahedra, faces with three equivalent Be(1)Be6Mo6 cuboctahedra, faces with three equivalent Be(2)Be6Nb6 cuboctahedra, and faces with twelve equivalent Be(3)Be6Nb3Mo3 cuboctahedra. Nb(1) is bonded in a 16-coordinate geometry to three equivalent Be(2), nine equivalent Be(3), three equivalent Nb(1), and one Mo(1) atom. Mo(1) is bonded in a 13-coordinate geometry to three equivalent Be(1), nine equivalent Be(3), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Be4NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.543
_cell_length_b   4.543
_cell_length_c   7.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   132.470
_cell_formula_units_Z   2
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  Be0  1  0.000  0.000  0.500  1.0
  Be  Be1  1  0.000  0.000  0.000  1.0
  Be  Be2  1  0.829  0.171  0.254  1.0
  Be  Be3  1  0.829  0.658  0.254  1.0
  Be  Be4  1  0.342  0.171  0.254  1.0
  Be  Be5  1  0.171  0.829  0.746  1.0
  Be  Be6  1  0.171  0.342  0.746  1.0
  Be  Be7  1  0.658  0.829  0.746  1.0
  Nb  Nb8  1  0.667  0.333  0.930  1.0
  Nb  Nb9  1  0.333  0.667  0.070  1.0
  Mo  Mo10  1  0.333  0.667  0.441  1.0
  Mo  Mo11  1  0.667  0.333  0.559  1.0
[/CIF]
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