The crystal structure described by Mn3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to eight Mn(1,1) and four equivalent Sb(1) atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mn12 cuboctahedra; corners with fourteen Mn(1,1)Mn8Sb4 cuboctahedra; edges with six equivalent Sb(1)Mn12 cuboctahedra; edges with twelve Mn(1,1)Mn8Sb4 cuboctahedra; faces with four equivalent Sb(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Mn8Sb4 cuboctahedra. In the second Mn site, Mn(1) is bonded to eight equivalent Mn(1) and four equivalent Sb(1) atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mn12 cuboctahedra; corners with fourteen Mn(1,1)Mn8Sb4 cuboctahedra; edges with six equivalent Sb(1)Mn12 cuboctahedra; edges with twelve equivalent Mn(1)Mn8Sb4 cuboctahedra; faces with four equivalent Sb(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Mn8Sb4 cuboctahedra. Sb(1) is bonded to twelve Mn(1,1) atoms to form SbMn12 cuboctahedra that share corners with six equivalent Sb(1)Mn12 cuboctahedra; corners with twelve Mn(1,1)Mn8Sb4 cuboctahedra; edges with eighteen Mn(1,1)Mn8Sb4 cuboctahedra; faces with eight equivalent Sb(1)Mn12 cuboctahedra; and faces with twelve Mn(1,1)Mn8Sb4 cuboctahedra. is represented by the CIF card [CIF]
data_Mn3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.414
_cell_length_b   5.414
_cell_length_c   4.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   110.292
_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  0.153  0.306  0.250  1.0
  Mn  Mn1  1  0.694  0.847  0.250  1.0
  Mn  Mn2  1  0.153  0.847  0.250  1.0
  Mn  Mn3  1  0.847  0.694  0.750  1.0
  Mn  Mn4  1  0.306  0.153  0.750  1.0
  Mn  Mn5  1  0.847  0.153  0.750  1.0
  Sb  Sb6  1  0.333  0.667  0.750  1.0
  Sb  Sb7  1  0.667  0.333  0.250  1.0
[/CIF]
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The crystal structure described by Mn3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to eight Mn(1,1) and four equivalent Sb(1) atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mn12 cuboctahedra; corners with fourteen Mn(1,1)Mn8Sb4 cuboctahedra; edges with six equivalent Sb(1)Mn12 cuboctahedra; edges with twelve Mn(1,1)Mn8Sb4 cuboctahedra; faces with four equivalent Sb(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Mn8Sb4 cuboctahedra. In the second Mn site, Mn(1) is bonded to eight equivalent Mn(1) and four equivalent Sb(1) atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent Sb(1)Mn12 cuboctahedra; corners with fourteen Mn(1,1)Mn8Sb4 cuboctahedra; edges with six equivalent Sb(1)Mn12 cuboctahedra; edges with twelve equivalent Mn(1)Mn8Sb4 cuboctahedra; faces with four equivalent Sb(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Mn8Sb4 cuboctahedra. Sb(1) is bonded to twelve Mn(1,1) atoms to form SbMn12 cuboctahedra that share corners with six equivalent Sb(1)Mn12 cuboctahedra; corners with twelve Mn(1,1)Mn8Sb4 cuboctahedra; edges with eighteen Mn(1,1)Mn8Sb4 cuboctahedra; faces with eight equivalent Sb(1)Mn12 cuboctahedra; and faces with twelve Mn(1,1)Mn8Sb4 cuboctahedra. is represented by the CIF card [CIF]
data_Mn3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.414
_cell_length_b   5.414
_cell_length_c   4.345
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   110.292
_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  0.153  0.306  0.250  1.0
  Mn  Mn1  1  0.694  0.847  0.250  1.0
  Mn  Mn2  1  0.153  0.847  0.250  1.0
  Mn  Mn3  1  0.847  0.694  0.750  1.0
  Mn  Mn4  1  0.306  0.153  0.750  1.0
  Mn  Mn5  1  0.847  0.153  0.750  1.0
  Sb  Sb6  1  0.333  0.667  0.750  1.0
  Sb  Sb7  1  0.667  0.333  0.250  1.0
[/CIF]
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