The material structure described by TiMnSi2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Si(2), two equivalent Si(5), and three equivalent Si(3) atoms to form a mixture of distorted edge and corner-sharing TiSi7 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to one Si(3), one Si(4), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), and two equivalent Si(5) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. There are five inequivalent Si sites. In the first Si site, Si(4) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second Si site, Si(5) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), one Mn(2), two equivalent Mn(1), and one Si(5) atom. In the third Si site, Si(1) is bonded in a 2-coordinate geometry to four equivalent Ti(2) and two equivalent Mn(1) atoms. In the fourth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), two equivalent Mn(1), and one Si(2) atom. In the fifth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), two equivalent Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_TiMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   8.659
_cell_length_c   9.473
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.351
_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
  Ti  Ti0  1  0.000  0.166  0.822  1.0
  Ti  Ti1  1  0.239  0.170  0.546  1.0
  Ti  Ti2  1  0.761  0.330  0.046  1.0
  Ti  Ti3  1  0.761  0.670  0.954  1.0
  Ti  Ti4  1  0.761  0.170  0.546  1.0
  Ti  Ti5  1  0.761  0.830  0.454  1.0
  Ti  Ti6  1  0.239  0.670  0.954  1.0
  Ti  Ti7  1  0.239  0.330  0.046  1.0
  Ti  Ti8  1  0.000  0.334  0.322  1.0
  Ti  Ti9  1  0.000  0.666  0.678  1.0
  Ti  Ti10  1  0.000  0.834  0.178  1.0
  Ti  Ti11  1  0.239  0.830  0.454  1.0
  Mn  Mn12  1  0.249  0.084  0.252  1.0
  Mn  Mn13  1  0.249  0.584  0.248  1.0
  Mn  Mn14  1  0.249  0.416  0.752  1.0
  Mn  Mn15  1  0.751  0.084  0.252  1.0
  Mn  Mn16  1  0.751  0.916  0.748  1.0
  Mn  Mn17  1  0.751  0.416  0.752  1.0
  Mn  Mn18  1  0.751  0.584  0.248  1.0
  Mn  Mn19  1  0.249  0.916  0.748  1.0
  Mn  Mn20  1  0.243  0.000  0.000  1.0
  Mn  Mn21  1  0.757  0.500  0.500  1.0
  Mn  Mn22  1  0.757  1.000  0.000  1.0
  Mn  Mn23  1  0.243  0.500  0.500  1.0
  Si  Si24  1  0.500  0.038  0.378  1.0
  Si  Si25  1  0.000  0.461  0.880  1.0
  Si  Si26  1  0.000  0.539  0.120  1.0
  Si  Si27  1  0.000  0.961  0.620  1.0
  Si  Si28  1  0.000  0.039  0.380  1.0
  Si  Si29  1  1.000  0.368  0.608  1.0
  Si  Si30  1  1.000  0.632  0.392  1.0
  Si  Si31  1  0.000  0.868  0.892  1.0
  Si  Si32  1  0.500  0.375  0.604  1.0
  Si  Si33  1  0.500  0.625  0.396  1.0
  Si  Si34  1  0.500  0.875  0.896  1.0
  Si  Si35  1  0.500  0.125  0.104  1.0
  Si  Si36  1  0.500  0.462  0.878  1.0
  Si  Si37  1  0.500  0.538  0.122  1.0
  Si  Si38  1  0.500  0.962  0.622  1.0
  Si  Si39  1  1.000  0.132  0.108  1.0
  Si  Si40  1  0.346  0.332  0.316  1.0
  Si  Si41  1  0.654  0.832  0.184  1.0
  Si  Si42  1  0.346  0.832  0.184  1.0
  Si  Si43  1  0.654  0.168  0.816  1.0
  Si  Si44  1  0.654  0.668  0.684  1.0
  Si  Si45  1  0.654  0.332  0.316  1.0
  Si  Si46  1  0.346  0.168  0.816  1.0
  Si  Si47  1  0.346  0.668  0.684  1.0
[/CIF]
.
The material structure described by TiMnSi2 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Si(2), two equivalent Si(5), and three equivalent Si(3) atoms to form a mixture of distorted edge and corner-sharing TiSi7 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to one Si(3), one Si(4), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(3), one Si(4), and two equivalent Si(5) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms. There are five inequivalent Si sites. In the first Si site, Si(4) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second Si site, Si(5) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), one Mn(2), two equivalent Mn(1), and one Si(5) atom. In the third Si site, Si(1) is bonded in a 2-coordinate geometry to four equivalent Ti(2) and two equivalent Mn(1) atoms. In the fourth Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), two equivalent Mn(1), and one Si(2) atom. In the fifth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), two equivalent Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_TiMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   8.659
_cell_length_c   9.473
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.351
_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
  Ti  Ti0  1  0.000  0.166  0.822  1.0
  Ti  Ti1  1  0.239  0.170  0.546  1.0
  Ti  Ti2  1  0.761  0.330  0.046  1.0
  Ti  Ti3  1  0.761  0.670  0.954  1.0
  Ti  Ti4  1  0.761  0.170  0.546  1.0
  Ti  Ti5  1  0.761  0.830  0.454  1.0
  Ti  Ti6  1  0.239  0.670  0.954  1.0
  Ti  Ti7  1  0.239  0.330  0.046  1.0
  Ti  Ti8  1  0.000  0.334  0.322  1.0
  Ti  Ti9  1  0.000  0.666  0.678  1.0
  Ti  Ti10  1  0.000  0.834  0.178  1.0
  Ti  Ti11  1  0.239  0.830  0.454  1.0
  Mn  Mn12  1  0.249  0.084  0.252  1.0
  Mn  Mn13  1  0.249  0.584  0.248  1.0
  Mn  Mn14  1  0.249  0.416  0.752  1.0
  Mn  Mn15  1  0.751  0.084  0.252  1.0
  Mn  Mn16  1  0.751  0.916  0.748  1.0
  Mn  Mn17  1  0.751  0.416  0.752  1.0
  Mn  Mn18  1  0.751  0.584  0.248  1.0
  Mn  Mn19  1  0.249  0.916  0.748  1.0
  Mn  Mn20  1  0.243  0.000  0.000  1.0
  Mn  Mn21  1  0.757  0.500  0.500  1.0
  Mn  Mn22  1  0.757  1.000  0.000  1.0
  Mn  Mn23  1  0.243  0.500  0.500  1.0
  Si  Si24  1  0.500  0.038  0.378  1.0
  Si  Si25  1  0.000  0.461  0.880  1.0
  Si  Si26  1  0.000  0.539  0.120  1.0
  Si  Si27  1  0.000  0.961  0.620  1.0
  Si  Si28  1  0.000  0.039  0.380  1.0
  Si  Si29  1  1.000  0.368  0.608  1.0
  Si  Si30  1  1.000  0.632  0.392  1.0
  Si  Si31  1  0.000  0.868  0.892  1.0
  Si  Si32  1  0.500  0.375  0.604  1.0
  Si  Si33  1  0.500  0.625  0.396  1.0
  Si  Si34  1  0.500  0.875  0.896  1.0
  Si  Si35  1  0.500  0.125  0.104  1.0
  Si  Si36  1  0.500  0.462  0.878  1.0
  Si  Si37  1  0.500  0.538  0.122  1.0
  Si  Si38  1  0.500  0.962  0.622  1.0
  Si  Si39  1  1.000  0.132  0.108  1.0
  Si  Si40  1  0.346  0.332  0.316  1.0
  Si  Si41  1  0.654  0.832  0.184  1.0
  Si  Si42  1  0.346  0.832  0.184  1.0
  Si  Si43  1  0.654  0.168  0.816  1.0
  Si  Si44  1  0.654  0.668  0.684  1.0
  Si  Si45  1  0.654  0.332  0.316  1.0
  Si  Si46  1  0.346  0.168  0.816  1.0
  Si  Si47  1  0.346  0.668  0.684  1.0
[/CIF]
.