The compound described by Mo3Mn3C crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), and two equivalent C(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent Mo(1) and six equivalent Mn(2) atoms to form MnMn6Mo6 cuboctahedra that share edges with six equivalent C(1)Mo6 octahedra and faces with six equivalent Mn(1)Mn6Mo6 cuboctahedra. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. C(1) is bonded to six equivalent Mo(1) atoms to form CMo6 octahedra that share corners with six equivalent C(1)Mo6 octahedra and edges with six equivalent Mn(1)Mn6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. is represented by the CIF file [CIF]
data_Mn3Mo3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.006
_cell_length_b   8.006
_cell_length_c   8.006
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   362.839
_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  0.125  0.125  0.625  1.0
  Mn  Mn1  1  0.252  0.916  0.916  1.0
  Mn  Mn2  1  0.916  0.252  0.916  1.0
  Mn  Mn3  1  0.334  0.334  0.334  1.0
  Mn  Mn4  1  0.334  0.998  0.334  1.0
  Mn  Mn5  1  0.334  0.334  0.998  1.0
  Mn  Mn6  1  0.998  0.334  0.334  1.0
  Mn  Mn7  1  0.916  0.916  0.916  1.0
  Mn  Mn8  1  0.125  0.625  0.125  1.0
  Mn  Mn9  1  0.625  0.125  0.125  1.0
  Mn  Mn10  1  0.125  0.125  0.125  1.0
  Mn  Mn11  1  0.916  0.916  0.252  1.0
  Mo  Mo12  1  0.562  0.562  0.938  1.0
  Mo  Mo13  1  0.938  0.938  0.562  1.0
  Mo  Mo14  1  0.688  0.688  0.312  1.0
  Mo  Mo15  1  0.312  0.688  0.688  1.0
  Mo  Mo16  1  0.688  0.312  0.312  1.0
  Mo  Mo17  1  0.312  0.312  0.688  1.0
  Mo  Mo18  1  0.562  0.938  0.562  1.0
  Mo  Mo19  1  0.312  0.688  0.312  1.0
  Mo  Mo20  1  0.938  0.562  0.938  1.0
  Mo  Mo21  1  0.938  0.562  0.562  1.0
  Mo  Mo22  1  0.688  0.312  0.688  1.0
  Mo  Mo23  1  0.562  0.938  0.938  1.0
  C  C24  1  0.625  0.625  0.125  1.0
  C  C25  1  0.125  0.625  0.625  1.0
  C  C26  1  0.625  0.125  0.625  1.0
  C  C27  1  0.625  0.625  0.625  1.0
[/CIF]
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The compound described by Mo3Mn3C crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), and two equivalent C(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent Mo(1) and six equivalent Mn(2) atoms to form MnMn6Mo6 cuboctahedra that share edges with six equivalent C(1)Mo6 octahedra and faces with six equivalent Mn(1)Mn6Mo6 cuboctahedra. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. C(1) is bonded to six equivalent Mo(1) atoms to form CMo6 octahedra that share corners with six equivalent C(1)Mo6 octahedra and edges with six equivalent Mn(1)Mn6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. is represented by the CIF file [CIF]
data_Mn3Mo3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.006
_cell_length_b   8.006
_cell_length_c   8.006
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   362.839
_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  0.125  0.125  0.625  1.0
  Mn  Mn1  1  0.252  0.916  0.916  1.0
  Mn  Mn2  1  0.916  0.252  0.916  1.0
  Mn  Mn3  1  0.334  0.334  0.334  1.0
  Mn  Mn4  1  0.334  0.998  0.334  1.0
  Mn  Mn5  1  0.334  0.334  0.998  1.0
  Mn  Mn6  1  0.998  0.334  0.334  1.0
  Mn  Mn7  1  0.916  0.916  0.916  1.0
  Mn  Mn8  1  0.125  0.625  0.125  1.0
  Mn  Mn9  1  0.625  0.125  0.125  1.0
  Mn  Mn10  1  0.125  0.125  0.125  1.0
  Mn  Mn11  1  0.916  0.916  0.252  1.0
  Mo  Mo12  1  0.562  0.562  0.938  1.0
  Mo  Mo13  1  0.938  0.938  0.562  1.0
  Mo  Mo14  1  0.688  0.688  0.312  1.0
  Mo  Mo15  1  0.312  0.688  0.688  1.0
  Mo  Mo16  1  0.688  0.312  0.312  1.0
  Mo  Mo17  1  0.312  0.312  0.688  1.0
  Mo  Mo18  1  0.562  0.938  0.562  1.0
  Mo  Mo19  1  0.312  0.688  0.312  1.0
  Mo  Mo20  1  0.938  0.562  0.938  1.0
  Mo  Mo21  1  0.938  0.562  0.562  1.0
  Mo  Mo22  1  0.688  0.312  0.688  1.0
  Mo  Mo23  1  0.562  0.938  0.938  1.0
  C  C24  1  0.625  0.625  0.125  1.0
  C  C25  1  0.125  0.625  0.625  1.0
  C  C26  1  0.625  0.125  0.625  1.0
  C  C27  1  0.625  0.625  0.625  1.0
[/CIF]
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