The crystal structure described by Mn4Fe2Sb3 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Mn(3), two equivalent Mn(4), four equivalent Fe(2), two equivalent Sb(1), and two equivalent Sb(2) atoms to form distorted MnMn4Fe4Sb4 cuboctahedra that share corners with four equivalent Mn(1)Mn4Fe4Sb4 cuboctahedra, faces with four equivalent Mn(1)Mn4Fe4Sb4 cuboctahedra, and faces with four equivalent Fe(2)Mn8Sb4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1,3); one Sb(1); and four equivalent Sb(3) atoms. In the third Mn site, Mn(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Fe(2), and five equivalent Sb(2) atoms. In the fourth Mn site, Mn(4) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Fe(2), one Sb(3), and four equivalent Sb(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1,3) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(2) and four equivalent Sb(3) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Mn(3), two equivalent Mn(4), four equivalent Mn(1), two equivalent Sb(1), and two equivalent Sb(2) atoms to form FeMn8Sb4 cuboctahedra that share corners with four equivalent Fe(2)Mn8Sb4 cuboctahedra, faces with four equivalent Mn(1)Mn4Fe4Sb4 cuboctahedra, and faces with four equivalent Fe(2)Mn8Sb4 cuboctahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Mn(2), two equivalent Mn(1), four equivalent Mn(4), and two equivalent Fe(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), five equivalent Mn(3), and two equivalent Fe(2) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Mn(4); four equivalent Mn(2); and four equivalent Fe(1,3) atoms. is represented by the CIF card [CIF]
data_Mn4Fe2Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   3.974
_cell_length_c   18.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.584
_cell_formula_units_Z   2
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  0.332  1.0
  Mn  Mn1  1  0.000  0.000  0.668  1.0
  Mn  Mn2  1  0.000  0.500  0.086  1.0
  Mn  Mn3  1  0.000  0.500  0.427  1.0
  Mn  Mn4  1  0.000  0.500  0.762  1.0
  Mn  Mn5  1  0.500  0.000  0.238  1.0
  Mn  Mn6  1  0.500  0.000  0.573  1.0
  Mn  Mn7  1  0.500  0.000  0.914  1.0
  Fe  Fe8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.332  1.0
  Fe  Fe10  1  0.500  0.500  0.668  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  Sb  Sb12  1  0.000  0.500  0.236  1.0
  Sb  Sb13  1  0.000  0.500  0.572  1.0
  Sb  Sb14  1  0.000  0.500  0.910  1.0
  Sb  Sb15  1  0.500  0.000  0.090  1.0
  Sb  Sb16  1  0.500  0.000  0.428  1.0
  Sb  Sb17  1  0.500  0.000  0.764  1.0
[/CIF]
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The crystal structure described by Mn4Fe2Sb3 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Mn(3), two equivalent Mn(4), four equivalent Fe(2), two equivalent Sb(1), and two equivalent Sb(2) atoms to form distorted MnMn4Fe4Sb4 cuboctahedra that share corners with four equivalent Mn(1)Mn4Fe4Sb4 cuboctahedra, faces with four equivalent Mn(1)Mn4Fe4Sb4 cuboctahedra, and faces with four equivalent Fe(2)Mn8Sb4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1,3); one Sb(1); and four equivalent Sb(3) atoms. In the third Mn site, Mn(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Fe(2), and five equivalent Sb(2) atoms. In the fourth Mn site, Mn(4) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Fe(2), one Sb(3), and four equivalent Sb(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1,3) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(2) and four equivalent Sb(3) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Mn(3), two equivalent Mn(4), four equivalent Mn(1), two equivalent Sb(1), and two equivalent Sb(2) atoms to form FeMn8Sb4 cuboctahedra that share corners with four equivalent Fe(2)Mn8Sb4 cuboctahedra, faces with four equivalent Mn(1)Mn4Fe4Sb4 cuboctahedra, and faces with four equivalent Fe(2)Mn8Sb4 cuboctahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Mn(2), two equivalent Mn(1), four equivalent Mn(4), and two equivalent Fe(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), five equivalent Mn(3), and two equivalent Fe(2) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to one Mn(4); four equivalent Mn(2); and four equivalent Fe(1,3) atoms. is represented by the CIF card [CIF]
data_Mn4Fe2Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.974
_cell_length_b   3.974
_cell_length_c   18.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.584
_cell_formula_units_Z   2
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  0.332  1.0
  Mn  Mn1  1  0.000  0.000  0.668  1.0
  Mn  Mn2  1  0.000  0.500  0.086  1.0
  Mn  Mn3  1  0.000  0.500  0.427  1.0
  Mn  Mn4  1  0.000  0.500  0.762  1.0
  Mn  Mn5  1  0.500  0.000  0.238  1.0
  Mn  Mn6  1  0.500  0.000  0.573  1.0
  Mn  Mn7  1  0.500  0.000  0.914  1.0
  Fe  Fe8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.332  1.0
  Fe  Fe10  1  0.500  0.500  0.668  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  Sb  Sb12  1  0.000  0.500  0.236  1.0
  Sb  Sb13  1  0.000  0.500  0.572  1.0
  Sb  Sb14  1  0.000  0.500  0.910  1.0
  Sb  Sb15  1  0.500  0.000  0.090  1.0
  Sb  Sb16  1  0.500  0.000  0.428  1.0
  Sb  Sb17  1  0.500  0.000  0.764  1.0
[/CIF]
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