The compound described by Mn3Fe2SiC crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(3), three equivalent Si(1), and one C(2) atom. In the third Mn site, Mn(3) is bonded in a 10-coordinate geometry to two equivalent Mn(2), two equivalent Mn(4), two equivalent Fe(1), two equivalent Si(1), one C(1), and one C(2) atom. In the fourth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one Mn(3), three equivalent Si(1), and one C(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted water-like geometry to one Mn(3), two equivalent Si(1), one C(1), and one C(2) atom. In the second Fe site, Fe(2) is bonded in a distorted water-like geometry to two equivalent Si(1), one C(1), and one C(2) atom. Si(1) is bonded to one Mn(1), one Mn(3), three equivalent Mn(2), three equivalent Mn(4), two equivalent Fe(1), and two equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing SiMn8Fe4 cuboctahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to one Mn(1), one Mn(3), two equivalent Mn(4), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(3), two equivalent Mn(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Mn3Fe2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.344
_cell_length_c   7.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.515
_symmetry_Int_Tables_number   1
_cell_volume   290.126
_cell_formula_units_Z   4
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  0.147  0.147  0.412  1.0
  Mn  Mn1  1  0.853  0.853  0.912  1.0
  Mn  Mn2  1  0.486  0.191  0.225  1.0
  Mn  Mn3  1  0.514  0.809  0.725  1.0
  Mn  Mn4  1  0.809  0.514  0.725  1.0
  Mn  Mn5  1  0.191  0.486  0.225  1.0
  Mn  Mn6  1  0.464  0.464  0.922  1.0
  Mn  Mn7  1  0.536  0.536  0.422  1.0
  Mn  Mn8  1  0.516  0.814  0.098  1.0
  Mn  Mn9  1  0.484  0.186  0.598  1.0
  Mn  Mn10  1  0.186  0.484  0.598  1.0
  Mn  Mn11  1  0.814  0.516  0.098  1.0
  Fe  Fe12  1  0.693  0.934  0.410  1.0
  Fe  Fe13  1  0.307  0.066  0.910  1.0
  Fe  Fe14  1  0.066  0.307  0.910  1.0
  Fe  Fe15  1  0.934  0.693  0.410  1.0
  Fe  Fe16  1  0.126  0.878  0.161  1.0
  Fe  Fe17  1  0.874  0.122  0.661  1.0
  Fe  Fe18  1  0.122  0.874  0.661  1.0
  Fe  Fe19  1  0.878  0.126  0.161  1.0
  Si  Si20  1  0.328  0.822  0.411  1.0
  Si  Si21  1  0.672  0.178  0.911  1.0
  Si  Si22  1  0.178  0.672  0.911  1.0
  Si  Si23  1  0.822  0.328  0.411  1.0
  C  C24  1  0.192  0.192  0.699  1.0
  C  C25  1  0.808  0.808  0.199  1.0
  C  C26  1  0.196  0.196  0.121  1.0
  C  C27  1  0.804  0.804  0.621  1.0
[/CIF]
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The compound described by Mn3Fe2SiC crystallizes in the orthorhombic Cmc2_1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent Si(1), one C(1), and one C(2) atom. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(3), three equivalent Si(1), and one C(2) atom. In the third Mn site, Mn(3) is bonded in a 10-coordinate geometry to two equivalent Mn(2), two equivalent Mn(4), two equivalent Fe(1), two equivalent Si(1), one C(1), and one C(2) atom. In the fourth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one Mn(3), three equivalent Si(1), and one C(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted water-like geometry to one Mn(3), two equivalent Si(1), one C(1), and one C(2) atom. In the second Fe site, Fe(2) is bonded in a distorted water-like geometry to two equivalent Si(1), one C(1), and one C(2) atom. Si(1) is bonded to one Mn(1), one Mn(3), three equivalent Mn(2), three equivalent Mn(4), two equivalent Fe(1), and two equivalent Fe(2) atoms to form a mixture of edge, face, and corner-sharing SiMn8Fe4 cuboctahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 7-coordinate geometry to one Mn(1), one Mn(3), two equivalent Mn(4), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second C site, C(2) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(3), two equivalent Mn(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_Mn3Fe2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.344
_cell_length_c   7.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.515
_symmetry_Int_Tables_number   1
_cell_volume   290.126
_cell_formula_units_Z   4
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  0.147  0.147  0.412  1.0
  Mn  Mn1  1  0.853  0.853  0.912  1.0
  Mn  Mn2  1  0.486  0.191  0.225  1.0
  Mn  Mn3  1  0.514  0.809  0.725  1.0
  Mn  Mn4  1  0.809  0.514  0.725  1.0
  Mn  Mn5  1  0.191  0.486  0.225  1.0
  Mn  Mn6  1  0.464  0.464  0.922  1.0
  Mn  Mn7  1  0.536  0.536  0.422  1.0
  Mn  Mn8  1  0.516  0.814  0.098  1.0
  Mn  Mn9  1  0.484  0.186  0.598  1.0
  Mn  Mn10  1  0.186  0.484  0.598  1.0
  Mn  Mn11  1  0.814  0.516  0.098  1.0
  Fe  Fe12  1  0.693  0.934  0.410  1.0
  Fe  Fe13  1  0.307  0.066  0.910  1.0
  Fe  Fe14  1  0.066  0.307  0.910  1.0
  Fe  Fe15  1  0.934  0.693  0.410  1.0
  Fe  Fe16  1  0.126  0.878  0.161  1.0
  Fe  Fe17  1  0.874  0.122  0.661  1.0
  Fe  Fe18  1  0.122  0.874  0.661  1.0
  Fe  Fe19  1  0.878  0.126  0.161  1.0
  Si  Si20  1  0.328  0.822  0.411  1.0
  Si  Si21  1  0.672  0.178  0.911  1.0
  Si  Si22  1  0.178  0.672  0.911  1.0
  Si  Si23  1  0.822  0.328  0.411  1.0
  C  C24  1  0.192  0.192  0.699  1.0
  C  C25  1  0.808  0.808  0.199  1.0
  C  C26  1  0.196  0.196  0.121  1.0
  C  C27  1  0.804  0.804  0.621  1.0
[/CIF]
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