The compound described by Lu(MnAl)6 crystallizes in the orthorhombic Immm space group. Lu(1) is bonded in a 20-coordinate geometry to four equivalent Mn(2), eight equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Lu(1), two equivalent Mn(1), two equivalent Mn(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent Lu(1), four equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing MnLu2Mn4Al6 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Lu(1), two equivalent Mn(2), four equivalent Mn(1), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Lu(1), two equivalent Mn(2), four equivalent Mn(1), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Lu(1), two equivalent Mn(2), four equivalent Mn(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Lu(MnAl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   6.608
_cell_length_c   6.608
_cell_angle_alpha   136.240
_cell_angle_beta   99.251
_cell_angle_gamma   96.719
_symmetry_Int_Tables_number   1
_cell_volume   185.171
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.765  0.500  0.265  1.0
  Mn  Mn6  1  0.235  0.500  0.735  1.0
  Al  Al7  1  0.654  0.654  0.000  1.0
  Al  Al8  1  0.346  0.346  0.000  1.0
  Al  Al9  1  0.337  0.000  0.337  1.0
  Al  Al10  1  0.663  0.000  0.663  1.0
  Al  Al11  1  0.194  0.694  0.500  1.0
  Al  Al12  1  0.806  0.306  0.500  1.0
[/CIF]
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The compound described by Lu(MnAl)6 crystallizes in the orthorhombic Immm space group. Lu(1) is bonded in a 20-coordinate geometry to four equivalent Mn(2), eight equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Lu(1), two equivalent Mn(1), two equivalent Mn(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent Lu(1), four equivalent Mn(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing MnLu2Mn4Al6 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Lu(1), two equivalent Mn(2), four equivalent Mn(1), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Lu(1), two equivalent Mn(2), four equivalent Mn(1), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Lu(1), two equivalent Mn(2), four equivalent Mn(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Lu(MnAl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   6.608
_cell_length_c   6.608
_cell_angle_alpha   136.240
_cell_angle_beta   99.251
_cell_angle_gamma   96.719
_symmetry_Int_Tables_number   1
_cell_volume   185.171
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  0.765  0.500  0.265  1.0
  Mn  Mn6  1  0.235  0.500  0.735  1.0
  Al  Al7  1  0.654  0.654  0.000  1.0
  Al  Al8  1  0.346  0.346  0.000  1.0
  Al  Al9  1  0.337  0.000  0.337  1.0
  Al  Al10  1  0.663  0.000  0.663  1.0
  Al  Al11  1  0.194  0.694  0.500  1.0
  Al  Al12  1  0.806  0.306  0.500  1.0
[/CIF]
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