#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001595.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_1001595
_chemical_name_systematic
;
Lead barium strontium yttrium copper oxide (1/1/1/1/3/7.01)
;
_chemical_formula_structural       'Pb Ba Sr Y Cu3 O7.01'
_chemical_formula_sum              'Ba Cu3 O7.01 Pb Sr Y'
_publ_section_title
;
PbBaSrYCu~3~O~7~: a "0223" structure, intergrowth of single rock salt
layers and triple oxygen-deficient perovskite layers; X-ray, neutron
diffraction, and electron microscopy study
;
loop_
_publ_author_name
  'Rouillon, T'
  'Caignaert, V'
  'Hervieu, M'
  'Michel, C'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    97
_journal_year                      1992
_journal_page_first                56
_journal_page_last                 64
_cell_length_a                     3.8436(1)
_cell_length_b                     3.8436(1)
_cell_length_c                     27.42599(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       405.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4 m m'
_symmetry_Int_Tables_number        107
_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'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-y,1/2+x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   1.670
  Ba2+   2.000
  Sr2+   2.000
  Pb2+   2.000
  Y3+    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
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Ba1   Ba2+   2 a 0.5 0.5 0.0704(6) 0.7  0 d
  Sr1   Sr2+   2 a 0.5 0.5 0.0704(6) 0.3  0 d
  Cu2   Cu2+   2 a 0. 0. 0.1533(4) 1.  0 d
  Pb1   Pb2+   2 a 0.5 0.5 0.2152(3) 1.  0 d
  Ba2   Ba2+   2 a 0. 0. 0.3119(5) 0.3  0 d
  Sr2   Sr2+   2 a 0. 0. 0.3119(5) 0.7  0 d
  Cu3   Cu2+   2 a 0.5 0.5 0.3789(2) 1.  0 d
  Y1    Y3+    2 a 0. 0. 0.4395(6) 1.  0 d
  O1    O2-    4 b 0. 0.5 -0.0079(4) 1.  0 d
  O2    O2-    2 a 0. 0. 0.0874(5) 1.  0 d
  O3    O2-    8 d 0.1366(24) 0. 0.2190(6) 0.25  0 d
  O4    O2-    2 a 0.5 0.5 0.2929(6) 1.  0 d
  O5    O2-    4 b 0. 0.5 0.3869(4) 1.  0 d
  O6    O2-    2 a 0.5 0.5 0.4395 0.01(1)  0 d
_refine_ls_R_factor_all            0.046