#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001412.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_1001412
_chemical_name_systematic
;
Lead strontium yttrium calcium copper oxide (.5/2.5/.5/.5/ 2/6.3)
;
_chemical_formula_structural       'Pb.46 Sr2.46 Y.5 Ca.5 Cu2 O6.3'
_chemical_formula_sum            'Ca0.5 Cu2 O6.3 Pb0.46 Sr2.46 Y0.5'
_[local]_cod_chemical_formula_sum_orig 'Ca.5 Cu2 O6.3 Pb.46 Sr2.46 Y.5'
_publ_section_title
;
Superconductivity up to 100 K in lead cuprates: A new superconductor
Pb~.5~ Sr~2.5~ Y~.5~ Ca~.5~ Cu~2~ O~7-$~-delta
;
loop_
_publ_author_name
  'Rouillon, T'
  'Provost, J'
  'Hervieu, M'
  'Groult, D'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    159
_journal_year                      1989
_journal_page_first                201
_journal_page_last                 209
_cell_length_a                     3.817
_cell_length_b                     3.817
_cell_length_c                     11.907
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       173.5
_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
  Pb2+   2.000
  Sr2+   2.000
  Y3+    3.000
  Ca2+   2.000
  Cu2+   2.130
  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+   1 d 0.5 0.5 0.5 0.46(2)  0 d
  Sr1   Sr2+   1 d 0.5 0.5 0.5 0.46(2)  0 d
  Sr2   Sr2+   2 g 0. 0. 0.2890(8) 1.00(3)  0 d
  Y1    Y3+    1 a 0. 0. 0. 0.5(2)  0 d
  Ca1   Ca2+   1 a 0. 0. 0. 0.5(2)  0 d
  Cu1   Cu2+   2 f 0.5 0.5 0.1362(9) 1.00(3)  0 d
  O1    O2-    4 i 0. 0.5 0.127(4) 1.  0 d
  O2    O2-    2 h 0.5 0.5 0.318(8) 0.65(6)  0 d
  O3    O2-    1 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.07
_cod_database_code 1001412