The material structure described by ZrCrSi2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Cr(2), two equivalent Si(4), two equivalent Si(5), and three equivalent Si(2) atoms to form distorted ZrCr2Si7 pentagonal bipyramids that share corners with two equivalent Cr(2)Zr4Cr2Si6 cuboctahedra, corners with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids, edges with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids, faces with two equivalent Cr(2)Zr4Cr2Si6 cuboctahedra, and  a faceface with one Zr(1)Cr2Si7 pentagonal bipyramid. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Cr(2), one Si(1), one Si(2), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Cr(2), one Si(1), one Si(2), one Si(3), one Si(4), and two equivalent Si(5) atoms. In the second Cr site, Cr(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Cr(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(5) atoms to form distorted CrZr4Cr2Si6 cuboctahedra that share corners with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids,  an edgeedge with one Cr(2)Zr4Cr2Si6 cuboctahedra,  a faceface with one Cr(2)Zr4Cr2Si6 cuboctahedra, and faces with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids. There are five inequivalent Si sites. In the first Si site, Si(3) is bonded in a 7-coordinate geometry to four equivalent Zr(2), two equivalent Cr(1), and one Si(3) atom. In the second Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Zr(1), four equivalent Zr(2), two equivalent Cr(1), and one Si(4) atom. In the third Si site, Si(5) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Zr(2), one Cr(2), two equivalent Cr(1), and one Si(5) atom. In the fourth Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Zr(2), two equivalent Cr(1), and two equivalent Cr(2) atoms. In the fifth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(1), two equivalent Cr(1), and two equivalent Cr(2) atoms. is represented by the CIF file [CIF]
data_ZrCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.024
_cell_length_b   9.139
_cell_length_c   9.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   719.308
_cell_formula_units_Z   12
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
  Zr  Zr0  1  0.500  0.831  0.320  1.0
  Zr  Zr1  1  0.500  0.169  0.680  1.0
  Zr  Zr2  1  0.500  0.331  0.180  1.0
  Zr  Zr3  1  0.500  0.669  0.820  1.0
  Zr  Zr4  1  0.747  0.172  0.952  1.0
  Zr  Zr5  1  0.747  0.828  0.048  1.0
  Zr  Zr6  1  0.253  0.672  0.548  1.0
  Zr  Zr7  1  0.253  0.328  0.452  1.0
  Zr  Zr8  1  0.253  0.828  0.048  1.0
  Zr  Zr9  1  0.253  0.172  0.952  1.0
  Zr  Zr10  1  0.747  0.328  0.452  1.0
  Zr  Zr11  1  0.747  0.672  0.548  1.0
  Cr  Cr12  1  0.750  0.921  0.746  1.0
  Cr  Cr13  1  0.254  0.500  0.000  1.0
  Cr  Cr14  1  0.254  0.000  0.500  1.0
  Cr  Cr15  1  0.746  0.500  0.000  1.0
  Cr  Cr16  1  0.750  0.421  0.754  1.0
  Cr  Cr17  1  0.750  0.579  0.246  1.0
  Cr  Cr18  1  0.250  0.921  0.746  1.0
  Cr  Cr19  1  0.250  0.079  0.254  1.0
  Cr  Cr20  1  0.250  0.579  0.246  1.0
  Cr  Cr21  1  0.250  0.421  0.754  1.0
  Cr  Cr22  1  0.750  0.079  0.254  1.0
  Cr  Cr23  1  0.746  0.000  0.500  1.0
  Si  Si24  1  0.000  0.610  0.098  1.0
  Si  Si25  1  0.000  0.390  0.902  1.0
  Si  Si26  1  0.000  0.110  0.402  1.0
  Si  Si27  1  0.000  0.890  0.598  1.0
  Si  Si28  1  0.500  0.624  0.104  1.0
  Si  Si29  1  0.500  0.376  0.896  1.0
  Si  Si30  1  0.500  0.124  0.396  1.0
  Si  Si31  1  0.500  0.876  0.604  1.0
  Si  Si32  1  0.000  0.540  0.375  1.0
  Si  Si33  1  0.000  0.460  0.625  1.0
  Si  Si34  1  0.000  0.040  0.125  1.0
  Si  Si35  1  0.000  0.960  0.875  1.0
  Si  Si36  1  0.500  0.539  0.379  1.0
  Si  Si37  1  0.500  0.461  0.621  1.0
  Si  Si38  1  0.500  0.039  0.121  1.0
  Si  Si39  1  0.500  0.961  0.879  1.0
  Si  Si40  1  0.851  0.171  0.681  1.0
  Si  Si41  1  0.851  0.671  0.819  1.0
  Si  Si42  1  0.149  0.671  0.819  1.0
  Si  Si43  1  0.149  0.329  0.181  1.0
  Si  Si44  1  0.149  0.829  0.319  1.0
  Si  Si45  1  0.149  0.171  0.681  1.0
  Si  Si46  1  0.851  0.329  0.181  1.0
  Si  Si47  1  0.851  0.829  0.319  1.0
[/CIF]
.
The material structure described by ZrCrSi2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Cr(2), two equivalent Si(4), two equivalent Si(5), and three equivalent Si(2) atoms to form distorted ZrCr2Si7 pentagonal bipyramids that share corners with two equivalent Cr(2)Zr4Cr2Si6 cuboctahedra, corners with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids, edges with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids, faces with two equivalent Cr(2)Zr4Cr2Si6 cuboctahedra, and  a faceface with one Zr(1)Cr2Si7 pentagonal bipyramid. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Cr(2), one Si(1), one Si(2), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Cr(2), one Si(1), one Si(2), one Si(3), one Si(4), and two equivalent Si(5) atoms. In the second Cr site, Cr(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Cr(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(5) atoms to form distorted CrZr4Cr2Si6 cuboctahedra that share corners with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids,  an edgeedge with one Cr(2)Zr4Cr2Si6 cuboctahedra,  a faceface with one Cr(2)Zr4Cr2Si6 cuboctahedra, and faces with two equivalent Zr(1)Cr2Si7 pentagonal bipyramids. There are five inequivalent Si sites. In the first Si site, Si(3) is bonded in a 7-coordinate geometry to four equivalent Zr(2), two equivalent Cr(1), and one Si(3) atom. In the second Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Zr(1), four equivalent Zr(2), two equivalent Cr(1), and one Si(4) atom. In the third Si site, Si(5) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Zr(2), one Cr(2), two equivalent Cr(1), and one Si(5) atom. In the fourth Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Zr(2), two equivalent Cr(1), and two equivalent Cr(2) atoms. In the fifth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(1), two equivalent Cr(1), and two equivalent Cr(2) atoms. is represented by the CIF file [CIF]
data_ZrCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.024
_cell_length_b   9.139
_cell_length_c   9.808
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   719.308
_cell_formula_units_Z   12
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
  Zr  Zr0  1  0.500  0.831  0.320  1.0
  Zr  Zr1  1  0.500  0.169  0.680  1.0
  Zr  Zr2  1  0.500  0.331  0.180  1.0
  Zr  Zr3  1  0.500  0.669  0.820  1.0
  Zr  Zr4  1  0.747  0.172  0.952  1.0
  Zr  Zr5  1  0.747  0.828  0.048  1.0
  Zr  Zr6  1  0.253  0.672  0.548  1.0
  Zr  Zr7  1  0.253  0.328  0.452  1.0
  Zr  Zr8  1  0.253  0.828  0.048  1.0
  Zr  Zr9  1  0.253  0.172  0.952  1.0
  Zr  Zr10  1  0.747  0.328  0.452  1.0
  Zr  Zr11  1  0.747  0.672  0.548  1.0
  Cr  Cr12  1  0.750  0.921  0.746  1.0
  Cr  Cr13  1  0.254  0.500  0.000  1.0
  Cr  Cr14  1  0.254  0.000  0.500  1.0
  Cr  Cr15  1  0.746  0.500  0.000  1.0
  Cr  Cr16  1  0.750  0.421  0.754  1.0
  Cr  Cr17  1  0.750  0.579  0.246  1.0
  Cr  Cr18  1  0.250  0.921  0.746  1.0
  Cr  Cr19  1  0.250  0.079  0.254  1.0
  Cr  Cr20  1  0.250  0.579  0.246  1.0
  Cr  Cr21  1  0.250  0.421  0.754  1.0
  Cr  Cr22  1  0.750  0.079  0.254  1.0
  Cr  Cr23  1  0.746  0.000  0.500  1.0
  Si  Si24  1  0.000  0.610  0.098  1.0
  Si  Si25  1  0.000  0.390  0.902  1.0
  Si  Si26  1  0.000  0.110  0.402  1.0
  Si  Si27  1  0.000  0.890  0.598  1.0
  Si  Si28  1  0.500  0.624  0.104  1.0
  Si  Si29  1  0.500  0.376  0.896  1.0
  Si  Si30  1  0.500  0.124  0.396  1.0
  Si  Si31  1  0.500  0.876  0.604  1.0
  Si  Si32  1  0.000  0.540  0.375  1.0
  Si  Si33  1  0.000  0.460  0.625  1.0
  Si  Si34  1  0.000  0.040  0.125  1.0
  Si  Si35  1  0.000  0.960  0.875  1.0
  Si  Si36  1  0.500  0.539  0.379  1.0
  Si  Si37  1  0.500  0.461  0.621  1.0
  Si  Si38  1  0.500  0.039  0.121  1.0
  Si  Si39  1  0.500  0.961  0.879  1.0
  Si  Si40  1  0.851  0.171  0.681  1.0
  Si  Si41  1  0.851  0.671  0.819  1.0
  Si  Si42  1  0.149  0.671  0.819  1.0
  Si  Si43  1  0.149  0.329  0.181  1.0
  Si  Si44  1  0.149  0.829  0.319  1.0
  Si  Si45  1  0.149  0.171  0.681  1.0
  Si  Si46  1  0.851  0.329  0.181  1.0
  Si  Si47  1  0.851  0.829  0.319  1.0
[/CIF]
.