#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008713.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_1008713
_chemical_name_systematic
;
Lead strontium yttrium calcium copper oxide (2/1.97/0.7/0.3/2.97/7.7)
;
_chemical_formula_structural       'Pb2 Sr1.968 (Y0.73 Ca0.27) Cu2.969 O7.73'
_chemical_formula_analytical       'Pb2.03 Sr1.93 Y0.65 Ca0.43 Cu3 O8'
_chemical_formula_sum            'Ca0.27 Cu2.969 O7.73 Pb2 Sr1.968 Y0.73'
_[local]_cod_chemical_formula_sum_orig 'Ca.27 Cu2.969 O7.73 Pb2 Sr1.968 Y.73'
_publ_section_title
;
The structure of superconducting Pb2 Sr2 Y0.73 Ca0.27 Cu3 O8 by single-
crystal neutron diffraction
;
loop_
_publ_author_name
  'Chaillout, C'
  'Chmaissen, O'
  'Capponi, J J'
  'Fournier, T'
  'McIntyre, G J'
  'Marezio, M'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    175
_journal_year                      1991
_journal_page_first                293
_journal_page_last                 300
_cell_length_a                     5.3835(8)
_cell_length_b                     5.4091(8)
_cell_length_c                     15.784(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       459.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m a n'
_symmetry_Int_Tables_number        53
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '1/2-x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '-x,y,z'
  '1/2+x,1/2+y,-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Sr2+   2.000
  Ca2+   2.000
  Y3+    3.000
  Cu2+   1.615
  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+   4 h 0. 0.5035(3) 0.38695(5) 1.  0 d
  Sr1   Sr2+   4 h 0. -0.0010(3) 0.21959(6) 0.984(6)  0 d
  Ca1   Ca2+   2 a 0. 0. 0. 0.27(2)  0 d
  Y1    Y3+    2 a 0. 0. 0. 0.73(2)  0 d
  Cu1   Cu2+   2 d 0. 0. 0.5 0.989(7)  0 d
  Cu2   Cu2+   4 h 0. 0.5010(3) 0.10597(5) 0.990(5)  0 d
  O1    O2-    4 h 0. 0.4955(5) 0.25177(8) 0.965(6)  0 d
  O2    O2-    4 h 0. -0.0630(5) 0.3844(1) 0.900(9)  0 d
  O3    O2-    4 g 0.25 0.25 0.0943(2) 1.  0 d
  O4    O2-    4 g 0.25 0.25 -0.0951(2) 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   0.020(1) 0. 0. 0.013(1) -0.002(1) 0.0060(2)
  Sr1   0.011(1) 0. 0. 0.007(1) 0.006(1) 0.0083(4)
  Ca1   0.013(2) 0. 0. 0.003(1) 0.006(1) 0.0066(5)
  Y1    0.013(2) 0. 0. 0.003(1) 0.006(1) 0.0066(5)
  Cu1   0.16(2) 0. 0. 0.018(2) 0.002(1) 0.0095(5)
  Cu2   0.006(1) 0. 0. 0.018(9) 0.003(1) 0.0084(3)
  O1    0.012(2) 0. 0. 0.016(2) 0.004(1) 0.0066(4)
  O2    0.120(4) 0. 0. 0.0116(9) -0.0009(8) 0.0060(7)
  O3    0.009(1) 0.002(1) 0. 0.005(1) 0. 0.0146(3)
  O4    0.009(1) 0.002(1) 0. 0.005(1) 0. 0.0146(3)
_refine_ls_R_factor_all            0.063
_cod_database_code 1008713