The material structure described by Mn3Au crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Mn(4) and four equivalent Au(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted water-like geometry to two equivalent Mn(4) and two equivalent Au(2) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to four equivalent Au(1) atoms. In the fourth Mn site, Mn(4) is bonded in a 14-coordinate geometry to two equivalent Mn(1), eight equivalent Mn(2), and four equivalent Au(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(1) and four equivalent Mn(3) atoms. In the second Au site, Au(2) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(4) and eight equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.419
_cell_length_b   4.419
_cell_length_c   9.281
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.260
_cell_formula_units_Z   3
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  0.500  0.500  0.678  1.0
  Mn  Mn1  1  0.500  0.500  0.322  1.0
  Mn  Mn2  1  0.500  0.000  0.165  1.0
  Mn  Mn3  1  0.000  0.500  0.165  1.0
  Mn  Mn4  1  0.000  0.000  0.328  1.0
  Mn  Mn5  1  0.500  0.000  0.835  1.0
  Mn  Mn6  1  0.000  0.000  0.672  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  Mn  Mn8  1  0.000  0.500  0.835  1.0
  Au  Au9  1  0.500  0.000  0.500  1.0
  Au  Au10  1  0.000  0.000  0.000  1.0
  Au  Au11  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by Mn3Au crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Mn(4) and four equivalent Au(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted water-like geometry to two equivalent Mn(4) and two equivalent Au(2) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to four equivalent Au(1) atoms. In the fourth Mn site, Mn(4) is bonded in a 14-coordinate geometry to two equivalent Mn(1), eight equivalent Mn(2), and four equivalent Au(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(1) and four equivalent Mn(3) atoms. In the second Au site, Au(2) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(4) and eight equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Mn3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.419
_cell_length_b   4.419
_cell_length_c   9.281
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.260
_cell_formula_units_Z   3
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  0.500  0.500  0.678  1.0
  Mn  Mn1  1  0.500  0.500  0.322  1.0
  Mn  Mn2  1  0.500  0.000  0.165  1.0
  Mn  Mn3  1  0.000  0.500  0.165  1.0
  Mn  Mn4  1  0.000  0.000  0.328  1.0
  Mn  Mn5  1  0.500  0.000  0.835  1.0
  Mn  Mn6  1  0.000  0.000  0.672  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  Mn  Mn8  1  0.000  0.500  0.835  1.0
  Au  Au9  1  0.500  0.000  0.500  1.0
  Au  Au10  1  0.000  0.000  0.000  1.0
  Au  Au11  1  0.000  0.500  0.500  1.0
[/CIF]
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