#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001518.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_1001518
_chemical_name_systematic
;
Lead cadmium strontium yttrium copper oxide (0.6/0.3/2.1/0.9/2.1/7)
;
_chemical_formula_structural
;
(Pb0.56 Cd0.26) (Cd0.07 Cu0.11) Sr2 (Y0.91 Sr0.09) Cu2 O7
;
_chemical_formula_sum              'Cd.33 Cu2.11 O7 Pb.56 Sr2.09 Y.91'
_publ_section_title
;
The crystal structure of the cadmium derivative 1212 lead cuprate (Pb,
Cd)Sr~2~YCu~2~O~7~
;
loop_
_publ_author_name
  'Ledesert, M'
  'Labbe, Ph'
  'Groult, D'
  'Daniel, Ph'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                357
_journal_page_last                 367
_cell_length_a                     3.8108(9)
_cell_length_b                     3.8108(9)
_cell_length_c                     11.927(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       173.2
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb4+   4.000
  Cd2+   2.000
  Y3+    3.000
  Sr2+   2.000
  Cu2+   1.986
  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   Pb4+   1 a 0. 0. 0. 0.56  0 d
  Cd1   Cd2+   1 a 0. 0. 0. 0.26  0 d
  Y1    Y3+    1 d 0.5 0.5 0.5 0.91  0 d
  Sr1   Sr2+   1 d 0.5 0.5 0.5 0.09  0 d
  Sr2   Sr2+   2 h 0.5 0.5 0.2091(1) 1.  0 d
  Cu1   Cu2+   2 g 0. 0. 0.3614(2) 1.  0 d
  O1    O2-    4 i 0. 0.5 0.3782(6) 1.  0 d
  O2    O2-    2 g 0. 0. 0.168(1) 1.  0 d
  O3    O2-    4 n 0.36(1) 0.5 0. 0.25  0 d
  Cd2   Cd2+   4 l 0. 0.190(6) 0. 0.0175  0 d
  Cu2   Cu2+   4 l 0. 0.190(6) 0. 0.0275  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   0.0405(6) 0. 0. 0.0405(6) 0. 0.0073(4)
  Cd1   0.0405(6) 0. 0. 0.0405(6) 0. 0.0073(4)
  Y1    0.0061(4) 0. 0. 0.0061(4) 0. 0.0115(7)
  Sr1   0.0061(4) 0. 0. 0.0061(4) 0. 0.0115(7)
  Sr2   0.0125(3) 0. 0. 0.0125(3) 0. 0.0139(5)
  Cu1   0.0046(3) 0. 0. 0.0046(3) 0. 0.0128(6)
  O1    0.012(3) 0. 0. 0.003(2) 0. 0.024(3)
  O2    0.017(3) 0. 0. 0.017(3) 0. 0.025(6)
  O3    0.08(4) 0. 0. 0.03(2) 0. 0.03(1)
_refine_ls_R_factor_all            0.033