The compound described by Cr3Mn3B8 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one B(5), two equivalent B(3), and four equivalent B(7) atoms. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one B(6), two equivalent B(4), and four equivalent B(8) atoms. In the third Cr site, Cr(3) is bonded in a 7-coordinate geometry to one B(7), two equivalent B(1), and four equivalent B(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one B(8), two equivalent B(2), and four equivalent B(6) atoms. In the second Mn site, Mn(2) is bonded to two equivalent B(6), two equivalent B(7), four equivalent B(2), and four equivalent B(3) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent B(5), two equivalent B(8), four equivalent B(1), and four equivalent B(4) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(3), four equivalent Mn(3), one B(4), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), one B(3), and two equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Mn(2), one B(2), and two equivalent B(7) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Mn(3), one B(1), and two equivalent B(8) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Cr(3), two equivalent Mn(3), and two equivalent B(1) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Cr(2), two equivalent Mn(2), four equivalent Mn(1), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Cr(3), four equivalent Cr(1), two equivalent Mn(2), and two equivalent B(3) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to four equivalent Cr(2), one Mn(1), two equivalent Mn(3), and two equivalent B(4) atoms. is represented by the CIF card [CIF]
data_Mn3Cr3B8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.955
_cell_length_b   2.948
_cell_length_c   12.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.634
_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  0.814  1.0
  Mn  Mn1  1  0.500  0.000  0.001  1.0
  Mn  Mn2  1  0.000  0.500  0.501  1.0
  Cr  Cr3  1  0.000  0.000  0.186  1.0
  Cr  Cr4  1  0.500  0.500  0.686  1.0
  Cr  Cr5  1  0.500  0.500  0.314  1.0
  B  B6  1  0.500  0.000  0.434  1.0
  B  B7  1  0.000  0.500  0.933  1.0
  B  B8  1  0.000  0.500  0.066  1.0
  B  B9  1  0.500  0.000  0.567  1.0
  B  B10  1  0.000  0.000  0.360  1.0
  B  B11  1  0.500  0.500  0.858  1.0
  B  B12  1  0.500  0.500  0.140  1.0
  B  B13  1  0.000  0.000  0.642  1.0
[/CIF]
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The compound described by Cr3Mn3B8 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one B(5), two equivalent B(3), and four equivalent B(7) atoms. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one B(6), two equivalent B(4), and four equivalent B(8) atoms. In the third Cr site, Cr(3) is bonded in a 7-coordinate geometry to one B(7), two equivalent B(1), and four equivalent B(5) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one B(8), two equivalent B(2), and four equivalent B(6) atoms. In the second Mn site, Mn(2) is bonded to two equivalent B(6), two equivalent B(7), four equivalent B(2), and four equivalent B(3) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. In the third Mn site, Mn(3) is bonded to two equivalent B(5), two equivalent B(8), four equivalent B(1), and four equivalent B(4) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Cr(3), four equivalent Mn(3), one B(4), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), one B(3), and two equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Cr(1), four equivalent Mn(2), one B(2), and two equivalent B(7) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Cr(2), four equivalent Mn(3), one B(1), and two equivalent B(8) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Cr(3), two equivalent Mn(3), and two equivalent B(1) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Cr(2), two equivalent Mn(2), four equivalent Mn(1), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Cr(3), four equivalent Cr(1), two equivalent Mn(2), and two equivalent B(3) atoms. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to four equivalent Cr(2), one Mn(1), two equivalent Mn(3), and two equivalent B(4) atoms. is represented by the CIF card [CIF]
data_Mn3Cr3B8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.955
_cell_length_b   2.948
_cell_length_c   12.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.634
_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  0.814  1.0
  Mn  Mn1  1  0.500  0.000  0.001  1.0
  Mn  Mn2  1  0.000  0.500  0.501  1.0
  Cr  Cr3  1  0.000  0.000  0.186  1.0
  Cr  Cr4  1  0.500  0.500  0.686  1.0
  Cr  Cr5  1  0.500  0.500  0.314  1.0
  B  B6  1  0.500  0.000  0.434  1.0
  B  B7  1  0.000  0.500  0.933  1.0
  B  B8  1  0.000  0.500  0.066  1.0
  B  B9  1  0.500  0.000  0.567  1.0
  B  B10  1  0.000  0.000  0.360  1.0
  B  B11  1  0.500  0.500  0.858  1.0
  B  B12  1  0.500  0.500  0.140  1.0
  B  B13  1  0.000  0.000  0.642  1.0
[/CIF]
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