The compound described by La16Al13 crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to two equivalent Al(1), two equivalent Al(2), and two equivalent Al(6) atoms. In the second La site, La(2) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), two equivalent Al(4), and two equivalent Al(6) atoms. In the third La site, La(3) is bonded in a 6-coordinate geometry to two equivalent Al(1), two equivalent Al(4), and two equivalent Al(6) atoms. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), two equivalent Al(4), and two equivalent Al(6) atoms. In the fifth La site, La(5) is bonded in a 6-coordinate geometry to one Al(2), one Al(5), one Al(6), two equivalent Al(3), and two equivalent Al(4) atoms. In the sixth La site, La(6) is bonded in a 7-coordinate geometry to one Al(5), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(4) atoms. In the seventh La site, La(7) is bonded in a 7-coordinate geometry to one Al(5), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(4) atoms. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one La(1), one La(4), one La(7), two equivalent La(2), two equivalent La(3), two equivalent La(6), one Al(2), and two equivalent Al(4) atoms to form face-sharing AlLa9Al3 cuboctahedra. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one La(1), one La(4), two equivalent La(2), two equivalent La(5), two equivalent La(6), one Al(1), and one Al(5) atom. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to one La(7), two equivalent La(6), four equivalent La(5), and two equivalent Al(4) atoms. In the fourth Al site, Al(4) is bonded in a 10-coordinate geometry to one La(3), one La(4), one La(6), one La(7), two equivalent La(2), two equivalent La(5), one Al(1), and one Al(3) atom. In the fifth Al site, Al(5) is bonded in a 9-coordinate geometry to one La(7), two equivalent La(6), four equivalent La(5), and two equivalent Al(2) atoms. In the sixth Al site, Al(6) is bonded in a 11-coordinate geometry to one La(1), two equivalent La(3), two equivalent La(4), two equivalent La(5), and four equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La16Al13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.178
_cell_length_b   9.177
_cell_length_c   11.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   817.412
_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
  La  La0  1  0.000  0.265  0.000  1.0
  La  La1  1  0.611  0.999  0.164  1.0
  La  La2  1  0.262  0.999  0.000  1.0
  La  La3  1  0.000  0.611  0.836  1.0
  La  La4  1  0.333  0.667  0.664  1.0
  La  La5  1  0.333  0.667  0.336  1.0
  La  La6  1  0.667  0.334  0.664  1.0
  La  La7  1  0.000  0.611  0.164  1.0
  La  La8  1  0.389  0.388  0.164  1.0
  La  La9  1  0.771  0.000  0.500  1.0
  La  La10  1  0.667  0.334  0.336  1.0
  La  La11  1  0.738  0.738  0.000  1.0
  La  La12  1  0.229  0.230  0.500  1.0
  La  La13  1  0.000  0.771  0.500  1.0
  La  La14  1  0.611  0.999  0.836  1.0
  La  La15  1  0.389  0.388  0.836  1.0
  Al  Al16  1  0.000  0.000  0.762  1.0
  Al  Al17  1  0.000  0.285  0.709  1.0
  Al  Al18  1  0.421  0.000  0.500  1.0
  Al  Al19  1  0.285  0.000  0.291  1.0
  Al  Al20  1  0.000  0.285  0.291  1.0
  Al  Al21  1  0.715  0.715  0.291  1.0
  Al  Al22  1  0.579  0.580  0.500  1.0
  Al  Al23  1  0.000  0.421  0.500  1.0
  Al  Al24  1  0.000  0.000  0.238  1.0
  Al  Al25  1  0.715  0.715  0.709  1.0
  Al  Al26  1  0.666  0.333  0.000  1.0
  Al  Al27  1  0.334  0.667  0.000  1.0
  Al  Al28  1  0.285  0.000  0.709  1.0
[/CIF]
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The compound described by La16Al13 crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to two equivalent Al(1), two equivalent Al(2), and two equivalent Al(6) atoms. In the second La site, La(2) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), two equivalent Al(4), and two equivalent Al(6) atoms. In the third La site, La(3) is bonded in a 6-coordinate geometry to two equivalent Al(1), two equivalent Al(4), and two equivalent Al(6) atoms. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), two equivalent Al(4), and two equivalent Al(6) atoms. In the fifth La site, La(5) is bonded in a 6-coordinate geometry to one Al(2), one Al(5), one Al(6), two equivalent Al(3), and two equivalent Al(4) atoms. In the sixth La site, La(6) is bonded in a 7-coordinate geometry to one Al(5), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(4) atoms. In the seventh La site, La(7) is bonded in a 7-coordinate geometry to one Al(5), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(4) atoms. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded to one La(1), one La(4), one La(7), two equivalent La(2), two equivalent La(3), two equivalent La(6), one Al(2), and two equivalent Al(4) atoms to form face-sharing AlLa9Al3 cuboctahedra. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one La(1), one La(4), two equivalent La(2), two equivalent La(5), two equivalent La(6), one Al(1), and one Al(5) atom. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to one La(7), two equivalent La(6), four equivalent La(5), and two equivalent Al(4) atoms. In the fourth Al site, Al(4) is bonded in a 10-coordinate geometry to one La(3), one La(4), one La(6), one La(7), two equivalent La(2), two equivalent La(5), one Al(1), and one Al(3) atom. In the fifth Al site, Al(5) is bonded in a 9-coordinate geometry to one La(7), two equivalent La(6), four equivalent La(5), and two equivalent Al(2) atoms. In the sixth Al site, Al(6) is bonded in a 11-coordinate geometry to one La(1), two equivalent La(3), two equivalent La(4), two equivalent La(5), and four equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La16Al13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.178
_cell_length_b   9.177
_cell_length_c   11.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   817.412
_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
  La  La0  1  0.000  0.265  0.000  1.0
  La  La1  1  0.611  0.999  0.164  1.0
  La  La2  1  0.262  0.999  0.000  1.0
  La  La3  1  0.000  0.611  0.836  1.0
  La  La4  1  0.333  0.667  0.664  1.0
  La  La5  1  0.333  0.667  0.336  1.0
  La  La6  1  0.667  0.334  0.664  1.0
  La  La7  1  0.000  0.611  0.164  1.0
  La  La8  1  0.389  0.388  0.164  1.0
  La  La9  1  0.771  0.000  0.500  1.0
  La  La10  1  0.667  0.334  0.336  1.0
  La  La11  1  0.738  0.738  0.000  1.0
  La  La12  1  0.229  0.230  0.500  1.0
  La  La13  1  0.000  0.771  0.500  1.0
  La  La14  1  0.611  0.999  0.836  1.0
  La  La15  1  0.389  0.388  0.836  1.0
  Al  Al16  1  0.000  0.000  0.762  1.0
  Al  Al17  1  0.000  0.285  0.709  1.0
  Al  Al18  1  0.421  0.000  0.500  1.0
  Al  Al19  1  0.285  0.000  0.291  1.0
  Al  Al20  1  0.000  0.285  0.291  1.0
  Al  Al21  1  0.715  0.715  0.291  1.0
  Al  Al22  1  0.579  0.580  0.500  1.0
  Al  Al23  1  0.000  0.421  0.500  1.0
  Al  Al24  1  0.000  0.000  0.238  1.0
  Al  Al25  1  0.715  0.715  0.709  1.0
  Al  Al26  1  0.666  0.333  0.000  1.0
  Al  Al27  1  0.334  0.667  0.000  1.0
  Al  Al28  1  0.285  0.000  0.709  1.0
[/CIF]
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