The material described by TaMnSi crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 11-coordinate geometry to two equivalent Mn(2), four equivalent Mn(1), one Si(2), and four equivalent Si(1) atoms. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one Si(2) and four equivalent Si(1) atoms. In the third Ta site, Ta(3) is bonded in a 5-coordinate geometry to one Si(2) and four equivalent Si(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent Ta(1), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), one Mn(2), and two equivalent Mn(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Ta(1), one Ta(2), one Ta(3), two equivalent Mn(2), and four equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_TaMnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.271
_cell_length_b   7.271
_cell_length_c   7.271
_cell_angle_alpha   127.794
_cell_angle_beta   121.991
_cell_angle_gamma   81.801
_symmetry_Int_Tables_number   1
_cell_volume   247.960
_cell_formula_units_Z   6
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
  Ta  Ta0  1  0.552  0.097  0.045  1.0
  Ta  Ta1  1  0.448  0.493  0.545  1.0
  Ta  Ta2  1  0.969  0.493  0.024  1.0
  Ta  Ta3  1  0.031  0.055  0.524  1.0
  Ta  Ta4  1  0.751  0.914  0.662  1.0
  Ta  Ta5  1  0.249  0.911  0.162  1.0
  Mn  Mn6  1  0.154  0.744  0.652  1.0
  Mn  Mn7  1  0.846  0.498  0.590  1.0
  Mn  Mn8  1  0.592  0.744  0.090  1.0
  Mn  Mn9  1  0.408  0.498  0.152  1.0
  Mn  Mn10  1  0.500  0.253  0.753  1.0
  Mn  Mn11  1  0.000  0.253  0.253  1.0
  Si  Si12  1  0.338  0.828  0.501  1.0
  Si  Si13  1  0.662  0.163  0.490  1.0
  Si  Si14  1  0.827  0.828  0.990  1.0
  Si  Si15  1  0.173  0.163  0.001  1.0
  Si  Si16  1  0.774  0.527  0.253  1.0
  Si  Si17  1  0.226  0.479  0.753  1.0
[/CIF]
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The material described by TaMnSi crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 11-coordinate geometry to two equivalent Mn(2), four equivalent Mn(1), one Si(2), and four equivalent Si(1) atoms. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one Si(2) and four equivalent Si(1) atoms. In the third Ta site, Ta(3) is bonded in a 5-coordinate geometry to one Si(2) and four equivalent Si(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent Ta(1), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), one Mn(2), and two equivalent Mn(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Ta(1), one Ta(2), one Ta(3), two equivalent Mn(2), and four equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_TaMnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.271
_cell_length_b   7.271
_cell_length_c   7.271
_cell_angle_alpha   127.794
_cell_angle_beta   121.991
_cell_angle_gamma   81.801
_symmetry_Int_Tables_number   1
_cell_volume   247.960
_cell_formula_units_Z   6
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
  Ta  Ta0  1  0.552  0.097  0.045  1.0
  Ta  Ta1  1  0.448  0.493  0.545  1.0
  Ta  Ta2  1  0.969  0.493  0.024  1.0
  Ta  Ta3  1  0.031  0.055  0.524  1.0
  Ta  Ta4  1  0.751  0.914  0.662  1.0
  Ta  Ta5  1  0.249  0.911  0.162  1.0
  Mn  Mn6  1  0.154  0.744  0.652  1.0
  Mn  Mn7  1  0.846  0.498  0.590  1.0
  Mn  Mn8  1  0.592  0.744  0.090  1.0
  Mn  Mn9  1  0.408  0.498  0.152  1.0
  Mn  Mn10  1  0.500  0.253  0.753  1.0
  Mn  Mn11  1  0.000  0.253  0.253  1.0
  Si  Si12  1  0.338  0.828  0.501  1.0
  Si  Si13  1  0.662  0.163  0.490  1.0
  Si  Si14  1  0.827  0.828  0.990  1.0
  Si  Si15  1  0.173  0.163  0.001  1.0
  Si  Si16  1  0.774  0.527  0.253  1.0
  Si  Si17  1  0.226  0.479  0.753  1.0
[/CIF]
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