The material structure described by Mn3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Bi(1) atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Bi4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to eight equivalent Mn(1) and four equivalent Bi(1) atoms. Bi(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BiMn12 cuboctahedra that share corners with four equivalent Bi(1)Mn12 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Bi4 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Mn3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.130
_cell_length_b   5.130
_cell_length_c   5.130
_cell_angle_alpha   133.988
_cell_angle_beta   133.988
_cell_angle_gamma   67.107
_symmetry_Int_Tables_number   1
_cell_volume   68.737
_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  0.250  0.750  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.750  0.250  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Mn3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Bi(1) atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Bi4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to eight equivalent Mn(1) and four equivalent Bi(1) atoms. Bi(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BiMn12 cuboctahedra that share corners with four equivalent Bi(1)Mn12 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Bi4 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Bi4 cuboctahedra. is represented by the CIF file [CIF]
data_Mn3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.130
_cell_length_b   5.130
_cell_length_c   5.130
_cell_angle_alpha   133.988
_cell_angle_beta   133.988
_cell_angle_gamma   67.107
_symmetry_Int_Tables_number   1
_cell_volume   68.737
_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  0.250  0.750  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.750  0.250  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
[/CIF]
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