The material structure described by Pt5AlAs crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 4-coordinate geometry to two equivalent Pt(2), two equivalent Al(1), and two equivalent As(1) atoms. In the second Pt site, Pt(2) is bonded to eight equivalent Pt(1) and four equivalent Al(1) atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent Pt(2)Al4Pt8 cuboctahedra, faces with four equivalent Pt(2)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. Al(1) is bonded to four equivalent Pt(2) and eight equivalent Pt(1) atoms to form AlPt12 cuboctahedra that share corners with four equivalent Al(1)Pt12 cuboctahedra, faces with four equivalent Pt(2)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. As(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms. is represented by the CIF card [CIF]
data_AlAsPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.951
_cell_length_b   3.951
_cell_length_c   7.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.607
_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
  Al  Al0  1  0.500  0.500  0.000  1.0
  As  As1  1  0.000  0.000  0.500  1.0
  Pt  Pt2  1  0.000  0.500  0.273  1.0
  Pt  Pt3  1  0.000  0.500  0.727  1.0
  Pt  Pt4  1  0.500  0.000  0.273  1.0
  Pt  Pt5  1  0.500  0.000  0.727  1.0
  Pt  Pt6  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Pt5AlAs crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 4-coordinate geometry to two equivalent Pt(2), two equivalent Al(1), and two equivalent As(1) atoms. In the second Pt site, Pt(2) is bonded to eight equivalent Pt(1) and four equivalent Al(1) atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent Pt(2)Al4Pt8 cuboctahedra, faces with four equivalent Pt(2)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. Al(1) is bonded to four equivalent Pt(2) and eight equivalent Pt(1) atoms to form AlPt12 cuboctahedra that share corners with four equivalent Al(1)Pt12 cuboctahedra, faces with four equivalent Pt(2)Al4Pt8 cuboctahedra, and faces with four equivalent Al(1)Pt12 cuboctahedra. As(1) is bonded in a body-centered cubic geometry to eight equivalent Pt(1) atoms. is represented by the CIF card [CIF]
data_AlAsPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.951
_cell_length_b   3.951
_cell_length_c   7.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.607
_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
  Al  Al0  1  0.500  0.500  0.000  1.0
  As  As1  1  0.000  0.000  0.500  1.0
  Pt  Pt2  1  0.000  0.500  0.273  1.0
  Pt  Pt3  1  0.000  0.500  0.727  1.0
  Pt  Pt4  1  0.500  0.000  0.273  1.0
  Pt  Pt5  1  0.500  0.000  0.727  1.0
  Pt  Pt6  1  0.000  0.000  0.000  1.0
[/CIF]
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