The structure described by YAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Y(2) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OY3Al tetrahedra. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Y(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one Y(2), two equivalent Y(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OY3Al tetrahedra. is represented by the CIF card [CIF]
data_YAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.738
_cell_length_b   6.738
_cell_length_c   10.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.166
_symmetry_Int_Tables_number   1
_cell_volume   397.164
_cell_formula_units_Z   6
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
  Y  Y0  1  0.830  0.170  0.500  1.0
  Y  Y1  1  0.830  0.170  0.000  1.0
  Y  Y2  1  0.170  0.830  0.500  1.0
  Y  Y3  1  0.170  0.830  0.000  1.0
  Y  Y4  1  0.500  0.500  0.000  1.0
  Y  Y5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.566  0.834  0.250  1.0
  Al  Al7  1  0.166  0.434  0.750  1.0
  Al  Al8  1  0.834  0.566  0.250  1.0
  Al  Al9  1  0.434  0.166  0.750  1.0
  Al  Al10  1  0.893  0.893  0.750  1.0
  Al  Al11  1  0.107  0.107  0.250  1.0
  O  O12  1  0.836  0.093  0.250  1.0
  O  O13  1  0.907  0.164  0.750  1.0
  O  O14  1  0.478  0.834  0.088  1.0
  O  O15  1  0.478  0.834  0.412  1.0
  O  O16  1  0.166  0.522  0.588  1.0
  O  O17  1  0.166  0.522  0.912  1.0
  O  O18  1  0.834  0.478  0.412  1.0
  O  O19  1  0.522  0.166  0.588  1.0
  O  O20  1  0.834  0.478  0.088  1.0
  O  O21  1  0.522  0.166  0.912  1.0
  O  O22  1  0.093  0.836  0.250  1.0
  O  O23  1  0.164  0.907  0.750  1.0
  O  O24  1  0.426  0.426  0.750  1.0
  O  O25  1  0.812  0.812  0.584  1.0
  O  O26  1  0.812  0.812  0.916  1.0
  O  O27  1  0.188  0.188  0.084  1.0
  O  O28  1  0.188  0.188  0.416  1.0
  O  O29  1  0.574  0.574  0.250  1.0
[/CIF]
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The structure described by YAlO3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. In the second Y site, Y(2) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Y(2) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Al(2) atom to form a mixture of distorted edge and corner-sharing OY3Al tetrahedra. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Y(1), one Al(1), and one Al(2) atom. In the fourth O site, O(2) is bonded to one Y(2), two equivalent Y(1), and one Al(1) atom to form a mixture of distorted edge and corner-sharing OY3Al tetrahedra. is represented by the CIF card [CIF]
data_YAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.738
_cell_length_b   6.738
_cell_length_c   10.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.166
_symmetry_Int_Tables_number   1
_cell_volume   397.164
_cell_formula_units_Z   6
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
  Y  Y0  1  0.830  0.170  0.500  1.0
  Y  Y1  1  0.830  0.170  0.000  1.0
  Y  Y2  1  0.170  0.830  0.500  1.0
  Y  Y3  1  0.170  0.830  0.000  1.0
  Y  Y4  1  0.500  0.500  0.000  1.0
  Y  Y5  1  0.500  0.500  0.500  1.0
  Al  Al6  1  0.566  0.834  0.250  1.0
  Al  Al7  1  0.166  0.434  0.750  1.0
  Al  Al8  1  0.834  0.566  0.250  1.0
  Al  Al9  1  0.434  0.166  0.750  1.0
  Al  Al10  1  0.893  0.893  0.750  1.0
  Al  Al11  1  0.107  0.107  0.250  1.0
  O  O12  1  0.836  0.093  0.250  1.0
  O  O13  1  0.907  0.164  0.750  1.0
  O  O14  1  0.478  0.834  0.088  1.0
  O  O15  1  0.478  0.834  0.412  1.0
  O  O16  1  0.166  0.522  0.588  1.0
  O  O17  1  0.166  0.522  0.912  1.0
  O  O18  1  0.834  0.478  0.412  1.0
  O  O19  1  0.522  0.166  0.588  1.0
  O  O20  1  0.834  0.478  0.088  1.0
  O  O21  1  0.522  0.166  0.912  1.0
  O  O22  1  0.093  0.836  0.250  1.0
  O  O23  1  0.164  0.907  0.750  1.0
  O  O24  1  0.426  0.426  0.750  1.0
  O  O25  1  0.812  0.812  0.584  1.0
  O  O26  1  0.812  0.812  0.916  1.0
  O  O27  1  0.188  0.188  0.084  1.0
  O  O28  1  0.188  0.188  0.416  1.0
  O  O29  1  0.574  0.574  0.250  1.0
[/CIF]
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