data_2014561
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i120
_journal_page_last  i122
_publ_section_title
;
GdAlO~3~ Perovskite
;
loop_
_publ_author_name
  'Douglas du Boulay '
  'Nobuo Ishizawa'
  'Edward N. Maslen' 'Deceased 2 February 1997'
_chemical_formula_moiety  '(Al 3+) (Gd 3+) (O 2+)3'
_chemical_formula_sum  'Al1 Gd1 O3'
_chemical_formula_iupac  'Gd1 Al1 O3'
_chemical_formula_weight  232.23
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  -p_2ac_2n
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,1/2-z
  -x,1/2+y,-z
  -x,-y,-z
  1/2+x,+y,1/2-z
  1/2-x,1/2+y,1/2+z
  +x,1/2-y,+z
_cell_length_a  5.3049(7)
_cell_length_b  7.4485(9)
_cell_length_c  5.2537(6)
_cell_angle_alpha  90.000
_cell_angle_beta  90.000
_cell_angle_gamma  90.000
_cell_volume  207.59(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  7.43
_diffrn_ambient_temperature  293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Al .00000 .00000 .00000 .00318(8) Uani ? ? 1.00000 ? ?
  Gd .462223(7) .25000 -.008091(7) .003969(17) Uani ? ? 1.00000 ? ?
  O1 .01389(12) .25000 .07210(12) .00495(16) Uani ? ? 1.00000 ? ?
  O2 .28504(8) -.03823(6) .21534(8) .00479(12) Uani ? ? 1.00000 ? ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Al .00342(8) .00306(8) .00305(8) -.00007(7) .00012(6) .00006(5)
  Gd .004376(17) .003646(16) .003885(17) .00000 .000505(8) .00000
  O1 .00661(18) .00312(15) .00510(17) .00000 .00044(14) .00000
  O2 .00434(12) .00536(12) .00467(12) .00040(9) -.00127(9) -.00035(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Al O1 . '4 545' 1.9017(3) ?
  Al O1 . . 1.9017(3) ?
  Al O2 . '6 455' 1.9021(5) ?
  Al O2 . '2 554' 1.9021(5) ?
  Al O2 . 5 1.9099(5) ?
  Al O2 . . 1.9099(5) ?
  Gd O1 . 3 2.3069(7) ?
  Gd O2 . '5 655' 2.3391(5) ?
  Gd O2 . '4 655' 2.3391(5) ?
  Gd O1 . . 2.4154(7) ?
  Gd O2 . '7 554' 2.5139(5) ?
  Gd O2 . '2 554' 2.5139(5) ?
  Gd O2 . 8 2.6212(5) ?
  Gd O2 . . 2.6212(5) ?
  Gd O1 . '1 655' 2.9567(8) ?
  Gd O1 . '3 554' 2.9758(7) ?
  Gd O2 . 6 3.1476(5) ?
  Gd O2 . 3 3.1476(5) ?
  O1 O2 . '7 554' 2.6718(7) ?
  O1 O2 . '2 554' 2.6718(7) ?
  O1 O2 . 8 2.6916(6) ?
  O1 O2 . . 2.6916(6) ?
  O1 O2 . 5 2.6988(7) ?
  O1 O2 . 4 2.6988(7) ?
  O1 O2 . '3 455' 2.7074(6) ?
  O1 O2 . '6 455' 2.7074(6) ?
  O2 O2 . 6 2.6773(7) ?
  O2 O2 . '6 455' 2.6773(7) ?
  O2 O2 . 2 2.7135(7) ?
  O2 O2 . '2 554' 2.7135(7) ?