The compound described by Mn3Br 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 Br(1) atoms to form distorted MnMn8Br4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Br4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to eight equivalent Mn(1) and four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BrMn12 cuboctahedra that share corners with four equivalent Br(1)Mn12 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Br4 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Br4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.377
_cell_length_b   5.377
_cell_length_c   5.377
_cell_angle_alpha   136.998
_cell_angle_beta   136.998
_cell_angle_gamma   62.440
_symmetry_Int_Tables_number   1
_cell_volume   71.453
_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  0.750  0.250  0.500  1.0
  Mn  Mn1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Mn3Br 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 Br(1) atoms to form distorted MnMn8Br4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Br4 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Br4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to eight equivalent Mn(1) and four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BrMn12 cuboctahedra that share corners with four equivalent Br(1)Mn12 cuboctahedra, edges with eight equivalent Br(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Br4 cuboctahedra, faces with four equivalent Br(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Br4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.377
_cell_length_b   5.377
_cell_length_c   5.377
_cell_angle_alpha   136.998
_cell_angle_beta   136.998
_cell_angle_gamma   62.440
_symmetry_Int_Tables_number   1
_cell_volume   71.453
_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  0.750  0.250  0.500  1.0
  Mn  Mn1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
[/CIF]
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