#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002770
_chemical_name_systematic          'Trialuminium gadolinium dilead octaoxide'
_chemical_formula_structural       'Al3 Gd Pb2 O8'
_chemical_formula_sum              'Al3 Gd O8 Pb2'
_publ_section_title
;
Synthese und Kristallstruktur von Pb2 Ln Al3 O8 (Ln= Eu, Gd)
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Werner, J-P'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                883
_journal_page_last                 887
_cell_length_a                     9.4448(7)
_cell_length_b                     9.4448(7)
_cell_length_c                     9.4448(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       842.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n -3 m Z'
_symmetry_Int_Tables_number        224
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2-y,z'
  'x,z,y'
  'x,1/2-z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2-z,y'
  'y,z,x'
  '1/2-y,1/2-z,x'
  'y,1/2-z,1/2-x'
  '1/2-y,z,1/2-x'
  'z,y,x'
  '1/2-z,1/2-y,x'
  'z,1/2-y,1/2-x'
  '1/2-z,y,1/2-x'
  'z,x,y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2-x,y'
  'z,1/2-x,1/2-y'
  'y,x,z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2-x,z'
  'y,1/2-x,1/2-z'
  '-x,-y,-z'
  '-x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2+y,-z'
  '-x,-z,-y'
  '-x,1/2+z,1/2+y'
  '1/2+x,-z,1/2+y'
  '1/2+x,1/2+z,-y'
  '-y,-z,-x'
  '1/2+y,1/2+z,-x'
  '-y,1/2+z,1/2+x'
  '1/2+y,-z,1/2+x'
  '-z,-y,-x'
  '1/2+z,1/2+y,-x'
  '-z,1/2+y,1/2+x'
  '1/2+z,-y,1/2+x'
  '-z,-x,-y'
  '1/2+z,-x,1/2+y'
  '1/2+z,1/2+x,-y'
  '-z,1/2+x,1/2+y'
  '-y,-x,-z'
  '1/2+y,-x,1/2+z'
  '1/2+y,1/2+x,-z'
  '-y,1/2+x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Gd3+   3.000
  Al3+   3.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Pb1   Pb2+   8 e 0.38361(2) 0.38361(2) 0.38361(2) 1.  0 d
  Gd1   Gd3+   4 b 0.5 0.5 0. 1.  0 d
  Al1   Al3+  12 f 0.25 0.75 0. 1.  0 d
  O1    O2-    8 e 0.8598(4) 0.8598(4) 0.8598(4) 1.  0 d
  O2    O2-   24 k 0.2311(5) 0.5938(3) 0.5938(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Pb1   0.02002(5) 0.00081(8) 0.00081(8) 0.02002(5) 0.00081(8) 0.02002(5)
  Gd1   0.01819(10) -0.00370(13) 0.00370(13) 0.01819(10) 0.00370(13) 0.01819(10)
  Al1   0.0116(4) -0.0023(6) 0. 0.0116(4) 0. 0.0087(7)
  O1    0.0225(13) 0.0002(15) 0.0002(15) 0.0225(13) 0.0002(15) 0.0225(13)
  O2    0.048(2) -0.0062(14) -0.0062(14) 0.0265(12) 0.008(2) 0.0265(12)
_refine_ls_R_factor_all            0.1117