The material described by VCrSi crystallizes in the orthorhombic Amm2 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Cr(1), four equivalent Cr(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Cr(2); three equivalent Cr(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Cr(2); three equivalent Cr(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the fourth V site, V(1) is bonded in a 16-coordinate geometry to one V(1); three V(2,2); three equivalent Cr(1); four equivalent Cr(2); one Si(3); two equivalent Si(1); and two equivalent Si(2) atoms. In the fifth V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Cr(1), four equivalent Cr(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the sixth V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Cr(2); three equivalent Cr(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 12-coordinate geometry to three V(1,1); three equivalent V(2); two equivalent Cr(2); one Si(1); one Si(3); and two equivalent Si(2) atoms. In the second Cr site, Cr(2) is bonded to two V(2,2); four V(1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Si(1) atoms to form distorted CrV6Cr4Si2 cuboctahedra that share corners with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, corners with four equivalent Si(3)V6Cr2Si4 cuboctahedra, corners with six equivalent Si(2)V6Cr2Si4 cuboctahedra, edges with two equivalent Cr(2)V6Cr4Si2 cuboctahedra, edges with four equivalent Si(2)V6Cr2Si4 cuboctahedra, faces with two equivalent Si(2)V6Cr2Si4 cuboctahedra, faces with two equivalent Si(3)V6Cr2Si4 cuboctahedra, faces with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, and faces with four equivalent Si(1)V6Cr6 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two V(2,2); four V(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form SiV6Cr6 cuboctahedra that share corners with two equivalent Si(3)V6Cr2Si4 cuboctahedra, corners with four equivalent Si(1)V6Cr6 cuboctahedra, corners with eight equivalent Si(2)V6Cr2Si4 cuboctahedra, edges with two equivalent Si(1)V6Cr6 cuboctahedra, edges with four equivalent Si(3)V6Cr2Si4 cuboctahedra, faces with four equivalent Si(2)V6Cr2Si4 cuboctahedra, and faces with eight equivalent Cr(2)V6Cr4Si2 cuboctahedra. In the second Si site, Si(2) is bonded to two V(1,1); four V(2,2,2); two equivalent Cr(1); two equivalent Si(2); and two equivalent Si(3) atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with four equivalent Si(2)V6Cr2Si4 cuboctahedra, corners with four equivalent Si(1)V6Cr6 cuboctahedra, corners with six equivalent Cr(2)V6Cr4Si2 cuboctahedra, edges with two equivalent Si(2)V6Cr2Si4 cuboctahedra, edges with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, faces with two equivalent Cr(2)V6Cr4Si2 cuboctahedra, faces with two equivalent Si(1)V6Cr6 cuboctahedra, faces with four equivalent Si(2)V6Cr2Si4 cuboctahedra, and faces with four equivalent Si(3)V6Cr2Si4 cuboctahedra. In the third Si site, Si(3) is bonded to two V(1,1); four V(2,2); two equivalent Cr(1); and four equivalent Si(2) atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with two equivalent Si(1)V6Cr6 cuboctahedra, corners with four equivalent Si(3)V6Cr2Si4 cuboctahedra, corners with eight equivalent Cr(2)V6Cr4Si2 cuboctahedra, edges with two equivalent Si(3)V6Cr2Si4 cuboctahedra, edges with four equivalent Si(1)V6Cr6 cuboctahedra, faces with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, and faces with eight equivalent Si(2)V6Cr2Si4 cuboctahedra. is represented by the CIF card [CIF]
data_VCrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.857
_cell_length_b   4.857
_cell_length_c   7.520
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.641
_symmetry_Int_Tables_number   1
_cell_volume   151.006
_cell_formula_units_Z   4
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
  V  V0  1  0.334  0.666  0.185  1.0
  V  V1  1  0.666  0.334  0.312  1.0
  V  V2  1  0.666  0.334  0.688  1.0
  V  V3  1  0.334  0.666  0.815  1.0
  Cr  Cr4  1  0.003  0.997  0.250  1.0
  Cr  Cr5  1  0.003  0.997  0.750  1.0
  Cr  Cr6  1  0.829  0.663  0.000  1.0
  Cr  Cr7  1  0.337  0.171  0.000  1.0
  Si  Si8  1  0.826  0.174  0.000  1.0
  Si  Si9  1  0.172  0.341  0.500  1.0
  Si  Si10  1  0.659  0.828  0.500  1.0
  Si  Si11  1  0.172  0.828  0.500  1.0
[/CIF]
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The material described by VCrSi crystallizes in the orthorhombic Amm2 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Cr(1), four equivalent Cr(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Cr(2); three equivalent Cr(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Cr(2); three equivalent Cr(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the fourth V site, V(1) is bonded in a 16-coordinate geometry to one V(1); three V(2,2); three equivalent Cr(1); four equivalent Cr(2); one Si(3); two equivalent Si(1); and two equivalent Si(2) atoms. In the fifth V site, V(1) is bonded in a 16-coordinate geometry to one V(1), three equivalent V(2), three equivalent Cr(1), four equivalent Cr(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the sixth V site, V(2) is bonded in a 16-coordinate geometry to one V(2); three V(1,1); two equivalent Cr(2); three equivalent Cr(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 12-coordinate geometry to three V(1,1); three equivalent V(2); two equivalent Cr(2); one Si(1); one Si(3); and two equivalent Si(2) atoms. In the second Cr site, Cr(2) is bonded to two V(2,2); four V(1,1,1); two equivalent Cr(1); two equivalent Cr(2); and two equivalent Si(1) atoms to form distorted CrV6Cr4Si2 cuboctahedra that share corners with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, corners with four equivalent Si(3)V6Cr2Si4 cuboctahedra, corners with six equivalent Si(2)V6Cr2Si4 cuboctahedra, edges with two equivalent Cr(2)V6Cr4Si2 cuboctahedra, edges with four equivalent Si(2)V6Cr2Si4 cuboctahedra, faces with two equivalent Si(2)V6Cr2Si4 cuboctahedra, faces with two equivalent Si(3)V6Cr2Si4 cuboctahedra, faces with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, and faces with four equivalent Si(1)V6Cr6 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two V(2,2); four V(1,1); two equivalent Cr(1); and four equivalent Cr(2) atoms to form SiV6Cr6 cuboctahedra that share corners with two equivalent Si(3)V6Cr2Si4 cuboctahedra, corners with four equivalent Si(1)V6Cr6 cuboctahedra, corners with eight equivalent Si(2)V6Cr2Si4 cuboctahedra, edges with two equivalent Si(1)V6Cr6 cuboctahedra, edges with four equivalent Si(3)V6Cr2Si4 cuboctahedra, faces with four equivalent Si(2)V6Cr2Si4 cuboctahedra, and faces with eight equivalent Cr(2)V6Cr4Si2 cuboctahedra. In the second Si site, Si(2) is bonded to two V(1,1); four V(2,2,2); two equivalent Cr(1); two equivalent Si(2); and two equivalent Si(3) atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with four equivalent Si(2)V6Cr2Si4 cuboctahedra, corners with four equivalent Si(1)V6Cr6 cuboctahedra, corners with six equivalent Cr(2)V6Cr4Si2 cuboctahedra, edges with two equivalent Si(2)V6Cr2Si4 cuboctahedra, edges with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, faces with two equivalent Cr(2)V6Cr4Si2 cuboctahedra, faces with two equivalent Si(1)V6Cr6 cuboctahedra, faces with four equivalent Si(2)V6Cr2Si4 cuboctahedra, and faces with four equivalent Si(3)V6Cr2Si4 cuboctahedra. In the third Si site, Si(3) is bonded to two V(1,1); four V(2,2); two equivalent Cr(1); and four equivalent Si(2) atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with two equivalent Si(1)V6Cr6 cuboctahedra, corners with four equivalent Si(3)V6Cr2Si4 cuboctahedra, corners with eight equivalent Cr(2)V6Cr4Si2 cuboctahedra, edges with two equivalent Si(3)V6Cr2Si4 cuboctahedra, edges with four equivalent Si(1)V6Cr6 cuboctahedra, faces with four equivalent Cr(2)V6Cr4Si2 cuboctahedra, and faces with eight equivalent Si(2)V6Cr2Si4 cuboctahedra. is represented by the CIF card [CIF]
data_VCrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.857
_cell_length_b   4.857
_cell_length_c   7.520
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.641
_symmetry_Int_Tables_number   1
_cell_volume   151.006
_cell_formula_units_Z   4
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
  V  V0  1  0.334  0.666  0.185  1.0
  V  V1  1  0.666  0.334  0.312  1.0
  V  V2  1  0.666  0.334  0.688  1.0
  V  V3  1  0.334  0.666  0.815  1.0
  Cr  Cr4  1  0.003  0.997  0.250  1.0
  Cr  Cr5  1  0.003  0.997  0.750  1.0
  Cr  Cr6  1  0.829  0.663  0.000  1.0
  Cr  Cr7  1  0.337  0.171  0.000  1.0
  Si  Si8  1  0.826  0.174  0.000  1.0
  Si  Si9  1  0.172  0.341  0.500  1.0
  Si  Si10  1  0.659  0.828  0.500  1.0
  Si  Si11  1  0.172  0.828  0.500  1.0
[/CIF]
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