data_MgB2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Mo
_chemical_formula_sum   'Mg1 B2 Mo1'
_cell_volume   45.27
_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
  Mg  Mg2  1  0.83  0.83  0.83  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.24  0.24  0.24  1.0
  Mo  Mo3  1  0.41  0.41  0.41  1.0

data_MgB2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgB2Mo
_chemical_formula_sum   'Mg3 B6 Mo3'
_cell_volume   135.8
_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
  Mg  Mg0  3  0.0  0.0  0.17  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  B  B2  3  0.0  0.0  0.76  1.0
  Mo  Mo3  3  0.0  0.0  0.59  1.0

Mg B B Mo
MgMoB2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to three equivalent Mo(1), one B(1), and three equivalent B(2) atoms. All Mg(1)-Mo(1) bond lengths are 2.44 Å. The Mg(1)-B(1) bond length is 1.68 Å. All Mg(1)-B(2) bond lengths are 2.44 Å. Mo(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one B(2) atom. The Mo(1)-B(2) bond length is 1.68 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Mg(1) atom. In the second B site, B(2) is bonded to three equivalent Mg(1) and one Mo(1) atom to form distorted corner-sharing BMg3Mo tetrahedra.