The material structure described by Ba5Cu2Al3 crystallizes in the trigonal R3m space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent Ba(2), three equivalent Cu(1), and three equivalent Al(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Ba(3), three equivalent Ba(1), one Cu(1), and three equivalent Cu(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), three equivalent Ba(4), three equivalent Cu(2), and three equivalent Al(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to three equivalent Ba(3), three equivalent Cu(2), and six equivalent Al(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to three equivalent Cu(1) and six equivalent Al(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Ba(2), three equivalent Ba(1), three equivalent Ba(5), and three equivalent Al(1) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Ba(2), three equivalent Ba(3), and three equivalent Ba(4) atoms. Al(1) is bonded in a 11-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), two equivalent Ba(5), one Cu(1), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Al3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.649
_cell_length_b   5.649
_cell_length_c   13.191
_cell_angle_alpha   77.637
_cell_angle_beta   102.363
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   353.169
_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
  Ba  Ba0  1  0.827  0.173  0.480  1.0
  Ba  Ba1  1  0.093  0.907  0.280  1.0
  Ba  Ba2  1  0.999  0.001  0.997  1.0
  Ba  Ba3  1  0.633  0.367  0.898  1.0
  Ba  Ba4  1  0.529  0.471  0.587  1.0
  Al  Al5  1  0.079  0.921  0.738  1.0
  Al  Al6  1  0.581  0.921  0.738  1.0
  Al  Al7  1  0.079  0.419  0.738  1.0
  Cu  Cu8  1  0.191  0.809  0.573  1.0
  Cu  Cu9  1  0.361  0.639  0.084  1.0
[/CIF]
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The material structure described by Ba5Cu2Al3 crystallizes in the trigonal R3m space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent Ba(2), three equivalent Cu(1), and three equivalent Al(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Ba(3), three equivalent Ba(1), one Cu(1), and three equivalent Cu(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), three equivalent Ba(4), three equivalent Cu(2), and three equivalent Al(1) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to three equivalent Ba(3), three equivalent Cu(2), and six equivalent Al(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to three equivalent Cu(1) and six equivalent Al(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to one Ba(2), three equivalent Ba(1), three equivalent Ba(5), and three equivalent Al(1) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Ba(2), three equivalent Ba(3), and three equivalent Ba(4) atoms. Al(1) is bonded in a 11-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(4), two equivalent Ba(5), one Cu(1), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Al3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.649
_cell_length_b   5.649
_cell_length_c   13.191
_cell_angle_alpha   77.637
_cell_angle_beta   102.363
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   353.169
_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
  Ba  Ba0  1  0.827  0.173  0.480  1.0
  Ba  Ba1  1  0.093  0.907  0.280  1.0
  Ba  Ba2  1  0.999  0.001  0.997  1.0
  Ba  Ba3  1  0.633  0.367  0.898  1.0
  Ba  Ba4  1  0.529  0.471  0.587  1.0
  Al  Al5  1  0.079  0.921  0.738  1.0
  Al  Al6  1  0.581  0.921  0.738  1.0
  Al  Al7  1  0.079  0.419  0.738  1.0
  Cu  Cu8  1  0.191  0.809  0.573  1.0
  Cu  Cu9  1  0.361  0.639  0.084  1.0
[/CIF]
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