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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001749.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_1001749
_chemical_name_systematic
;
Lead calcium strontium yttrium copper chromium oxide
(1.75/0.2/2/1/2.85/0.15/8)
;
_chemical_formula_structural       '(Pb1.75 Ca0.2) Sr2 Y (Cu0.85 Cr0.15) Cu2 O8'
_chemical_formula_sum            'Ca0.2 Cr0.15 Cu2.85 O8 Pb1.75 Sr2 Y'
_[local]_cod_chemical_formula_sum_orig 'Ca.2 Cr.15 Cu2.85 O8 Pb1.75 Sr2 Y'
_publ_section_title
;
Substitution of chromium for univalent copper in superconducting Pb2
Sr2 (Ca, Y) Cu3 O8+d
;
loop_
_publ_author_name
  'Seshadri, R'
  'Maignan, A'
  'Hervieu, M'
  'Martin, C'
  'Raveau, B'
  'Rao, C N R'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    127
_journal_year                      1996
_journal_page_first                64
_journal_page_last                 71
_cell_length_a                     5.3860(7)
_cell_length_b                     5.4195(7)
_cell_length_c                     15.720(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       458.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C m m m'
_symmetry_Int_Tables_number        65
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,y,z'
  'x,-y,z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2+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
  Ca2+   2.000
  Sr2+   2.000
  Y3+    3.000
  Cu2+   1.700
  Cr2+   1.700
  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 l 0. 0.5 0.3870(2) 0.875  0 d
  Ca1   Ca2+   4 l 0. 0.5 0.3870(2) 0.1  0 d
  Sr1   Sr2+   4 k 0. 0. 0.2208(3) 1.  0 d
  Y1    Y3+    2 a 0. 0. 0. 1.  0 d
  Cu1   Cu2+   2 d 0. 0. 0.5 0.85  0 d
  Cr1   Cr2+   2 d 0. 0. 0.5 0.15  0 d
  Cu2   Cu2+   4 l 0. 0.5 0.1084(5) 1.  0 d
  O1    O2-    4 l 0. 0.5 0.2625(22) 1.  0 d
  O2    O2-    4 k 0. 0. 0.385(2) 1.  0 d
  O3    O2-    8 m 0.25 0.25 0.1007(13) 1.  0 d
_refine_ls_R_factor_all            0.088
_cod_database_code 1001749