The material structure described by MnFe3Si8 crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Si(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(3) atoms. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to eight equivalent Si(2) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Si(4) atom. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to four equivalent Fe(2) and one Si(3) atom. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to four equivalent Mn(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.713
_cell_length_b   2.713
_cell_length_c   20.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.598
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.251  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.749  1.0
  Si  Si4  1  0.500  0.500  0.182  1.0
  Si  Si5  1  0.500  0.500  0.432  1.0
  Si  Si6  1  0.500  0.500  0.682  1.0
  Si  Si7  1  0.500  0.500  0.932  1.0
  Si  Si8  1  0.500  0.500  0.068  1.0
  Si  Si9  1  0.500  0.500  0.318  1.0
  Si  Si10  1  0.500  0.500  0.568  1.0
  Si  Si11  1  0.500  0.500  0.818  1.0
[/CIF]
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The material structure described by MnFe3Si8 crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Si(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(3) atoms. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to eight equivalent Si(2) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Si(4) atom. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to four equivalent Fe(2) and one Si(3) atom. In the third Si site, Si(3) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 5-coordinate geometry to four equivalent Mn(1) and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.713
_cell_length_b   2.713
_cell_length_c   20.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.598
_cell_formula_units_Z   1
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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.251  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.749  1.0
  Si  Si4  1  0.500  0.500  0.182  1.0
  Si  Si5  1  0.500  0.500  0.432  1.0
  Si  Si6  1  0.500  0.500  0.682  1.0
  Si  Si7  1  0.500  0.500  0.932  1.0
  Si  Si8  1  0.500  0.500  0.068  1.0
  Si  Si9  1  0.500  0.500  0.318  1.0
  Si  Si10  1  0.500  0.500  0.568  1.0
  Si  Si11  1  0.500  0.500  0.818  1.0
[/CIF]
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