#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002823.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_2002823
_chemical_name_systematic
;
Tetrasamarium 24-oxododecaaluminate - tetralead tetraoxide (1/2)
;
_chemical_formula_structural       '(Sm4 (Al12 O24)) (Pb4 O4)2'
_chemical_formula_sum              'Al12 O32 Pb8 Sm4'
_publ_section_title
;
Elektroneutrale Pb4O4-Heterokubaneinheiten in den AluminatSodalithen
Ln4 Al12O24 (Pb4O4)2 (Ln = Nd, Sm)
;
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                    52
_journal_year                      1997
_journal_page_first                449
_journal_page_last                 452
_cell_length_a                     9.4812(10)
_cell_length_b                     9.4812(10)
_cell_length_c                     9.4812(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       852.3
_cell_formula_units_Z              1
_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
  Sm3+   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 0.383150(6) 0.383150(6) 0.383150(6) 1.  0 d
  Sm1   Sm3+   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 0.85790(13) 0.85790(13) 0.85790(13) 1.  0 d
  O2    O2-   24 k 0.2391(2) 0.59395(10) 0.59395(10) 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   0.01751(2) 0.00097(2) 0.00097(2) 0.01751(2) 0.00097(2) 0.01751(2)
  Sm1   0.00904(2) -0.00131(4) 0.00131(4) 0.00904(2) 0.00131(4) 0.00904(2)
  Al1   0.00598(12) .0000(2) 0. 0.00598(12) 0. 0.0044(2)
  O1    0.0174(4) -0.0004(5) -0.0004(5) 0.0174(4) -0.0004(5) 0.0174(4)
  O2    0.0295(6) -0.0036(4) -0.0036(4) 0.0202(3) 0.0118(4) 0.0202(3)
_refine_ls_R_factor_all            0.1103