The crystal structure described by Mn3Fe3Si2 crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a body-centered cubic geometry to one Fe(1), three equivalent Fe(2), one Si(1), and three equivalent Si(2) atoms. In the second Mn site, Mn(2) is bonded in a distorted body-centered cubic geometry to one Fe(2), three equivalent Fe(1), three equivalent Fe(3), one Si(1), and three equivalent Si(2) atoms. In the third Mn site, Mn(3) is bonded in a distorted body-centered cubic geometry to one Fe(1), three equivalent Fe(2), three equivalent Fe(3), one Si(2), and three equivalent Si(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Mn(1), one Mn(3), three equivalent Mn(2), and three equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mn(2), three equivalent Mn(1), three equivalent Mn(3), and one Fe(3) atom. In the third Fe site, Fe(3) is bonded in a 14-coordinate geometry to three equivalent Mn(2), three equivalent Mn(3), one Fe(2), three equivalent Fe(1), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted body-centered cubic geometry to one Mn(1), one Mn(2), three equivalent Mn(3), and three equivalent Fe(3) atoms. In the second Si site, Si(2) is bonded in a distorted body-centered cubic geometry to one Mn(3), three equivalent Mn(1), three equivalent Mn(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.972
_cell_length_b   3.972
_cell_length_c   6.882
_cell_angle_alpha   73.229
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   88.633
_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  0.125  0.250  0.625  1.0
  Mn  Mn1  1  0.875  0.750  0.375  1.0
  Mn  Mn2  1  0.375  0.750  0.875  1.0
  Fe  Fe3  1  0.250  0.500  0.250  1.0
  Fe  Fe4  1  0.750  0.500  0.750  1.0
  Fe  Fe5  1  0.625  0.250  0.124  1.0
  Si  Si6  1  1.000  1.000  0.001  1.0
  Si  Si7  1  0.500  0.000  0.499  1.0
[/CIF]
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The crystal structure described by Mn3Fe3Si2 crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a body-centered cubic geometry to one Fe(1), three equivalent Fe(2), one Si(1), and three equivalent Si(2) atoms. In the second Mn site, Mn(2) is bonded in a distorted body-centered cubic geometry to one Fe(2), three equivalent Fe(1), three equivalent Fe(3), one Si(1), and three equivalent Si(2) atoms. In the third Mn site, Mn(3) is bonded in a distorted body-centered cubic geometry to one Fe(1), three equivalent Fe(2), three equivalent Fe(3), one Si(2), and three equivalent Si(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Mn(1), one Mn(3), three equivalent Mn(2), and three equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mn(2), three equivalent Mn(1), three equivalent Mn(3), and one Fe(3) atom. In the third Fe site, Fe(3) is bonded in a 14-coordinate geometry to three equivalent Mn(2), three equivalent Mn(3), one Fe(2), three equivalent Fe(1), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted body-centered cubic geometry to one Mn(1), one Mn(2), three equivalent Mn(3), and three equivalent Fe(3) atoms. In the second Si site, Si(2) is bonded in a distorted body-centered cubic geometry to one Mn(3), three equivalent Mn(1), three equivalent Mn(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.972
_cell_length_b   3.972
_cell_length_c   6.882
_cell_angle_alpha   73.229
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   88.633
_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  0.125  0.250  0.625  1.0
  Mn  Mn1  1  0.875  0.750  0.375  1.0
  Mn  Mn2  1  0.375  0.750  0.875  1.0
  Fe  Fe3  1  0.250  0.500  0.250  1.0
  Fe  Fe4  1  0.750  0.500  0.750  1.0
  Fe  Fe5  1  0.625  0.250  0.124  1.0
  Si  Si6  1  1.000  1.000  0.001  1.0
  Si  Si7  1  0.500  0.000  0.499  1.0
[/CIF]
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