The material described by Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one Fe(2), one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to two equivalent Fe(2), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Fe(1), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Fe site, Fe(2) is bonded in a 11-coordinate geometry to two equivalent Mn(1), four equivalent Mn(3), one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), one Fe(2), and four equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one Fe(2), and four equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mn(2), two equivalent Mn(3), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mn(2), two equivalent Mn(1), two equivalent Mn(3), and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Mn5Fe5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.779
_cell_length_b   6.779
_cell_length_c   4.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.972
_symmetry_Int_Tables_number   1
_cell_volume   188.782
_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  0.998  0.765  0.000  1.0
  Mn  Mn1  1  0.765  0.998  0.000  1.0
  Mn  Mn2  1  0.757  0.757  0.500  1.0
  Mn  Mn3  1  0.999  0.228  0.500  1.0
  Mn  Mn4  1  0.228  0.999  0.500  1.0
  Fe  Fe5  1  0.671  0.333  0.250  1.0
  Fe  Fe6  1  0.333  0.671  0.250  1.0
  Fe  Fe7  1  0.333  0.671  0.750  1.0
  Fe  Fe8  1  0.671  0.333  0.750  1.0
  Fe  Fe9  1  0.250  0.250  0.000  1.0
  Si  Si10  1  0.595  0.595  0.000  1.0
  Si  Si11  1  0.005  0.399  0.000  1.0
  Si  Si12  1  0.399  0.005  0.000  1.0
  Si  Si13  1  0.402  0.402  0.500  1.0
  Si  Si14  1  0.999  0.597  0.500  1.0
  Si  Si15  1  0.597  0.999  0.500  1.0
[/CIF]
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The material described by Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one Fe(2), one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to two equivalent Fe(2), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Fe(1), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Fe site, Fe(2) is bonded in a 11-coordinate geometry to two equivalent Mn(1), four equivalent Mn(3), one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), one Fe(2), and four equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one Fe(2), and four equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mn(2), two equivalent Mn(3), two equivalent Fe(2), and four equivalent Fe(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mn(2), two equivalent Mn(1), two equivalent Mn(3), and four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Mn5Fe5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.779
_cell_length_b   6.779
_cell_length_c   4.695
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.972
_symmetry_Int_Tables_number   1
_cell_volume   188.782
_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  0.998  0.765  0.000  1.0
  Mn  Mn1  1  0.765  0.998  0.000  1.0
  Mn  Mn2  1  0.757  0.757  0.500  1.0
  Mn  Mn3  1  0.999  0.228  0.500  1.0
  Mn  Mn4  1  0.228  0.999  0.500  1.0
  Fe  Fe5  1  0.671  0.333  0.250  1.0
  Fe  Fe6  1  0.333  0.671  0.250  1.0
  Fe  Fe7  1  0.333  0.671  0.750  1.0
  Fe  Fe8  1  0.671  0.333  0.750  1.0
  Fe  Fe9  1  0.250  0.250  0.000  1.0
  Si  Si10  1  0.595  0.595  0.000  1.0
  Si  Si11  1  0.005  0.399  0.000  1.0
  Si  Si12  1  0.399  0.005  0.000  1.0
  Si  Si13  1  0.402  0.402  0.500  1.0
  Si  Si14  1  0.999  0.597  0.500  1.0
  Si  Si15  1  0.597  0.999  0.500  1.0
[/CIF]
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