The compound described by VCrAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. V(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Cr(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. Al(1) is bonded to three equivalent V(1), three equivalent Cr(1), and six equivalent Al(1) atoms to form AlAl6V3Cr3 cuboctahedra that share corners with six equivalent Al(1)Al6V3Cr3 cuboctahedra, corners with three equivalent C(1)Cr6 octahedra, corners with three equivalent C(2)V6 octahedra, edges with six equivalent Al(1)Al6V3Cr3 cuboctahedra, edges with three equivalent C(1)Cr6 octahedra, edges with three equivalent C(2)V6 octahedra, and faces with six equivalent Al(1)Al6V3Cr3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Cr(1) atoms to form CCr6 octahedra that share corners with six equivalent Al(1)Al6V3Cr3 cuboctahedra, edges with six equivalent Al(1)Al6V3Cr3 cuboctahedra, and edges with six equivalent C(1)Cr6 octahedra. In the second C site, C(2) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Al(1)Al6V3Cr3 cuboctahedra, edges with six equivalent Al(1)Al6V3Cr3 cuboctahedra, and edges with six equivalent C(2)V6 octahedra. is represented by the CIF file [CIF]
data_AlVCrC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.881
_cell_length_b   2.881
_cell_length_c   12.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   92.521
_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
  Al  Al0  1  0.333  0.667  0.743  1.0
  Al  Al1  1  0.667  0.333  0.257  1.0
  V  V2  1  0.667  0.333  0.912  1.0
  V  V3  1  0.333  0.667  0.088  1.0
  Cr  Cr4  1  0.333  0.667  0.418  1.0
  Cr  Cr5  1  0.667  0.333  0.582  1.0
  C  C6  1  0.000  0.000  0.500  1.0
  C  C7  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by VCrAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. V(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(2) atoms. Cr(1) is bonded in a 3-coordinate geometry to three equivalent Al(1) and three equivalent C(1) atoms. Al(1) is bonded to three equivalent V(1), three equivalent Cr(1), and six equivalent Al(1) atoms to form AlAl6V3Cr3 cuboctahedra that share corners with six equivalent Al(1)Al6V3Cr3 cuboctahedra, corners with three equivalent C(1)Cr6 octahedra, corners with three equivalent C(2)V6 octahedra, edges with six equivalent Al(1)Al6V3Cr3 cuboctahedra, edges with three equivalent C(1)Cr6 octahedra, edges with three equivalent C(2)V6 octahedra, and faces with six equivalent Al(1)Al6V3Cr3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent C sites. In the first C site, C(1) is bonded to six equivalent Cr(1) atoms to form CCr6 octahedra that share corners with six equivalent Al(1)Al6V3Cr3 cuboctahedra, edges with six equivalent Al(1)Al6V3Cr3 cuboctahedra, and edges with six equivalent C(1)Cr6 octahedra. In the second C site, C(2) is bonded to six equivalent V(1) atoms to form CV6 octahedra that share corners with six equivalent Al(1)Al6V3Cr3 cuboctahedra, edges with six equivalent Al(1)Al6V3Cr3 cuboctahedra, and edges with six equivalent C(2)V6 octahedra. is represented by the CIF file [CIF]
data_AlVCrC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.881
_cell_length_b   2.881
_cell_length_c   12.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   92.521
_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
  Al  Al0  1  0.333  0.667  0.743  1.0
  Al  Al1  1  0.667  0.333  0.257  1.0
  V  V2  1  0.667  0.333  0.912  1.0
  V  V3  1  0.333  0.667  0.088  1.0
  Cr  Cr4  1  0.333  0.667  0.418  1.0
  Cr  Cr5  1  0.667  0.333  0.582  1.0
  C  C6  1  0.000  0.000  0.500  1.0
  C  C7  1  0.000  0.000  0.000  1.0
[/CIF]
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