The material described by MoCrB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Mo(1) is bonded to twelve equivalent B(1) atoms to form MoB12 cuboctahedra that share edges with twelve equivalent Cr(1)B12 cuboctahedra, faces with two equivalent Cr(1)B12 cuboctahedra, and faces with six equivalent Mo(1)B12 cuboctahedra. Cr(1) is bonded to twelve equivalent B(1) atoms to form CrB12 cuboctahedra that share edges with twelve equivalent Mo(1)B12 cuboctahedra, faces with two equivalent Mo(1)B12 cuboctahedra, and faces with six equivalent Cr(1)B12 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Cr(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_CrB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.019
_cell_length_b   3.019
_cell_length_c   6.262
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.431
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.667  0.333  0.765  1.0
  B  B2  1  0.667  0.333  0.235  1.0
  B  B3  1  0.333  0.667  0.765  1.0
  B  B4  1  0.333  0.667  0.235  1.0
  Mo  Mo5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by MoCrB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. Mo(1) is bonded to twelve equivalent B(1) atoms to form MoB12 cuboctahedra that share edges with twelve equivalent Cr(1)B12 cuboctahedra, faces with two equivalent Cr(1)B12 cuboctahedra, and faces with six equivalent Mo(1)B12 cuboctahedra. Cr(1) is bonded to twelve equivalent B(1) atoms to form CrB12 cuboctahedra that share edges with twelve equivalent Mo(1)B12 cuboctahedra, faces with two equivalent Mo(1)B12 cuboctahedra, and faces with six equivalent Cr(1)B12 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Cr(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_CrB4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.019
_cell_length_b   3.019
_cell_length_c   6.262
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   49.431
_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
  Cr  Cr0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.667  0.333  0.765  1.0
  B  B2  1  0.667  0.333  0.235  1.0
  B  B3  1  0.333  0.667  0.765  1.0
  B  B4  1  0.333  0.667  0.235  1.0
  Mo  Mo5  1  0.000  0.000  0.500  1.0
[/CIF]
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