The compound described by ZrMnSi2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Si(4), one Si(5), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Si(1), two equivalent Si(2), and three equivalent Si(4) atoms to form a mixture of distorted corner and edge-sharing ZrSi7 pentagonal bipyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), and two equivalent Si(1) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and two equivalent Si(5) atoms. There are five inequivalent Si sites. In the first Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mn(1), and one Si(2) atom. In the second Si site, Si(3) is bonded in a 2-coordinate geometry to four equivalent Zr(1) and two equivalent Mn(1) atoms. In the third Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the fourth Si site, Si(5) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the fifth Si site, Si(1) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Zr(1), one Mn(2), two equivalent Mn(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_ZrMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.894
_cell_length_b   9.052
_cell_length_c   9.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   704.718
_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  0.746  0.826  0.048  1.0
  Zr  Zr1  1  0.746  0.174  0.952  1.0
  Zr  Zr2  1  0.254  0.674  0.548  1.0
  Zr  Zr3  1  0.254  0.326  0.452  1.0
  Zr  Zr4  1  0.254  0.174  0.952  1.0
  Zr  Zr5  1  0.254  0.826  0.048  1.0
  Zr  Zr6  1  0.746  0.326  0.452  1.0
  Zr  Zr7  1  0.746  0.674  0.548  1.0
  Zr  Zr8  1  0.500  0.831  0.321  1.0
  Zr  Zr9  1  0.500  0.169  0.679  1.0
  Zr  Zr10  1  0.500  0.669  0.821  1.0
  Zr  Zr11  1  0.500  0.331  0.179  1.0
  Mn  Mn12  1  0.750  0.584  0.251  1.0
  Mn  Mn13  1  0.750  0.416  0.749  1.0
  Mn  Mn14  1  0.250  0.916  0.751  1.0
  Mn  Mn15  1  0.250  0.084  0.249  1.0
  Mn  Mn16  1  0.250  0.416  0.749  1.0
  Mn  Mn17  1  0.250  0.584  0.251  1.0
  Mn  Mn18  1  0.750  0.084  0.249  1.0
  Mn  Mn19  1  0.750  0.916  0.751  1.0
  Mn  Mn20  1  0.747  0.000  0.500  1.0
  Mn  Mn21  1  0.253  0.500  0.000  1.0
  Mn  Mn22  1  0.253  0.000  0.500  1.0
  Mn  Mn23  1  0.747  0.500  0.000  1.0
  Si  Si24  1  0.850  0.835  0.319  1.0
  Si  Si25  1  0.850  0.165  0.681  1.0
  Si  Si26  1  0.150  0.665  0.819  1.0
  Si  Si27  1  0.150  0.335  0.181  1.0
  Si  Si28  1  0.150  0.165  0.681  1.0
  Si  Si29  1  0.150  0.835  0.319  1.0
  Si  Si30  1  0.850  0.335  0.181  1.0
  Si  Si31  1  0.850  0.665  0.819  1.0
  Si  Si32  1  0.500  0.539  0.380  1.0
  Si  Si33  1  0.500  0.461  0.620  1.0
  Si  Si34  1  0.500  0.961  0.880  1.0
  Si  Si35  1  0.500  0.039  0.120  1.0
  Si  Si36  1  0.000  0.540  0.374  1.0
  Si  Si37  1  0.000  0.460  0.626  1.0
  Si  Si38  1  0.000  0.960  0.874  1.0
  Si  Si39  1  0.000  0.040  0.126  1.0
  Si  Si40  1  0.500  0.622  0.106  1.0
  Si  Si41  1  0.500  0.378  0.894  1.0
  Si  Si42  1  0.500  0.878  0.606  1.0
  Si  Si43  1  0.500  0.122  0.394  1.0
  Si  Si44  1  0.000  0.609  0.103  1.0
  Si  Si45  1  0.000  0.391  0.897  1.0
  Si  Si46  1  0.000  0.891  0.603  1.0
  Si  Si47  1  0.000  0.109  0.397  1.0
[/CIF]
.
The compound described by ZrMnSi2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Si(4), one Si(5), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Si(1), two equivalent Si(2), and three equivalent Si(4) atoms to form a mixture of distorted corner and edge-sharing ZrSi7 pentagonal bipyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), and two equivalent Si(1) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and two equivalent Si(5) atoms. There are five inequivalent Si sites. In the first Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mn(1), and one Si(2) atom. In the second Si site, Si(3) is bonded in a 2-coordinate geometry to four equivalent Zr(1) and two equivalent Mn(1) atoms. In the third Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the fourth Si site, Si(5) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the fifth Si site, Si(1) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Zr(1), one Mn(2), two equivalent Mn(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_ZrMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.894
_cell_length_b   9.052
_cell_length_c   9.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   704.718
_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  0.746  0.826  0.048  1.0
  Zr  Zr1  1  0.746  0.174  0.952  1.0
  Zr  Zr2  1  0.254  0.674  0.548  1.0
  Zr  Zr3  1  0.254  0.326  0.452  1.0
  Zr  Zr4  1  0.254  0.174  0.952  1.0
  Zr  Zr5  1  0.254  0.826  0.048  1.0
  Zr  Zr6  1  0.746  0.326  0.452  1.0
  Zr  Zr7  1  0.746  0.674  0.548  1.0
  Zr  Zr8  1  0.500  0.831  0.321  1.0
  Zr  Zr9  1  0.500  0.169  0.679  1.0
  Zr  Zr10  1  0.500  0.669  0.821  1.0
  Zr  Zr11  1  0.500  0.331  0.179  1.0
  Mn  Mn12  1  0.750  0.584  0.251  1.0
  Mn  Mn13  1  0.750  0.416  0.749  1.0
  Mn  Mn14  1  0.250  0.916  0.751  1.0
  Mn  Mn15  1  0.250  0.084  0.249  1.0
  Mn  Mn16  1  0.250  0.416  0.749  1.0
  Mn  Mn17  1  0.250  0.584  0.251  1.0
  Mn  Mn18  1  0.750  0.084  0.249  1.0
  Mn  Mn19  1  0.750  0.916  0.751  1.0
  Mn  Mn20  1  0.747  0.000  0.500  1.0
  Mn  Mn21  1  0.253  0.500  0.000  1.0
  Mn  Mn22  1  0.253  0.000  0.500  1.0
  Mn  Mn23  1  0.747  0.500  0.000  1.0
  Si  Si24  1  0.850  0.835  0.319  1.0
  Si  Si25  1  0.850  0.165  0.681  1.0
  Si  Si26  1  0.150  0.665  0.819  1.0
  Si  Si27  1  0.150  0.335  0.181  1.0
  Si  Si28  1  0.150  0.165  0.681  1.0
  Si  Si29  1  0.150  0.835  0.319  1.0
  Si  Si30  1  0.850  0.335  0.181  1.0
  Si  Si31  1  0.850  0.665  0.819  1.0
  Si  Si32  1  0.500  0.539  0.380  1.0
  Si  Si33  1  0.500  0.461  0.620  1.0
  Si  Si34  1  0.500  0.961  0.880  1.0
  Si  Si35  1  0.500  0.039  0.120  1.0
  Si  Si36  1  0.000  0.540  0.374  1.0
  Si  Si37  1  0.000  0.460  0.626  1.0
  Si  Si38  1  0.000  0.960  0.874  1.0
  Si  Si39  1  0.000  0.040  0.126  1.0
  Si  Si40  1  0.500  0.622  0.106  1.0
  Si  Si41  1  0.500  0.378  0.894  1.0
  Si  Si42  1  0.500  0.878  0.606  1.0
  Si  Si43  1  0.500  0.122  0.394  1.0
  Si  Si44  1  0.000  0.609  0.103  1.0
  Si  Si45  1  0.000  0.391  0.897  1.0
  Si  Si46  1  0.000  0.891  0.603  1.0
  Si  Si47  1  0.000  0.109  0.397  1.0
[/CIF]
.