The compound described by Mo3Mn3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), and four equivalent B(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Mn site, Mn(2) is bonded in a distorted hexagonal planar geometry to two equivalent B(2) and four equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), two equivalent Mn(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Mn3B4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   5.748
_cell_length_c   3.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.109
_symmetry_Int_Tables_number   1
_cell_volume   103.594
_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  0.502  0.996  0.000  1.0
  Mn  Mn1  1  0.996  0.502  0.000  1.0
  Mn  Mn2  1  0.675  0.675  0.500  1.0
  B  B3  1  0.110  0.110  0.000  1.0
  B  B4  1  0.882  0.882  0.000  1.0
  B  B5  1  0.617  0.396  0.000  1.0
  B  B6  1  0.396  0.617  0.000  1.0
  Mo  Mo7  1  0.324  0.324  0.500  1.0
  Mo  Mo8  1  0.177  0.821  0.500  1.0
  Mo  Mo9  1  0.821  0.177  0.500  1.0
[/CIF]
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The compound described by Mo3Mn3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), and four equivalent B(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Mn(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Mn site, Mn(2) is bonded in a distorted hexagonal planar geometry to two equivalent B(2) and four equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), two equivalent Mn(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), two equivalent Mn(2), and one B(3) atom. is represented by the CIF card [CIF]
data_Mn3B4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   5.748
_cell_length_c   3.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.109
_symmetry_Int_Tables_number   1
_cell_volume   103.594
_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  0.502  0.996  0.000  1.0
  Mn  Mn1  1  0.996  0.502  0.000  1.0
  Mn  Mn2  1  0.675  0.675  0.500  1.0
  B  B3  1  0.110  0.110  0.000  1.0
  B  B4  1  0.882  0.882  0.000  1.0
  B  B5  1  0.617  0.396  0.000  1.0
  B  B6  1  0.396  0.617  0.000  1.0
  Mo  Mo7  1  0.324  0.324  0.500  1.0
  Mo  Mo8  1  0.177  0.821  0.500  1.0
  Mo  Mo9  1  0.821  0.177  0.500  1.0
[/CIF]
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