#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001496.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_1001496
_chemical_name_systematic
;
Yttrium calcium barium copper iron(III) oxide (0.9/0.1/2/2.9/0.1/7.1)
;
_chemical_formula_structural
;
(Y0.91 Ca0.09) Ba2 Cu (Cu0.955 Fe0.045)2 O7.05
;
_chemical_formula_sum            'Ba2 Ca0.09 Cu2.91 Fe0.09 O7.05 Y0.91'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Ca.09 Cu2.91 Fe.09 O7.05 Y.91'
_publ_section_title
;
The important role of pyramidal copper layers of the 123-structure in
superconductivity. The oxides Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~7~ and
Ba~2~Y~1-x~Ca~x~Cu~3-x~Fe~x~O~6~
;
loop_
_publ_author_name
  'Suard, E'
  'Caignaert, V'
  'Maignan, A'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    182
_journal_year                      1991
_journal_page_first                219
_journal_page_last                 227
_cell_length_a                     3.8227(1)
_cell_length_b                     3.8227(1)
_cell_length_c                     11.6689(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       170.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m m m'
_symmetry_Int_Tables_number        47
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ca2+   2.000
  Ba2+   2.000
  Cu2+   2.371
  Fe3+   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
  Y1    Y3+    1 h 0.5 0.5 0.5 0.91  0 d
  Ca1   Ca2+   1 h 0.5 0.5 0.5 0.09  0 d
  Ba1   Ba2+   2 t 0.5 0.5 0.1846(2) 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 q 0. 0. 0.3549(1) 0.955  0 d
  Fe1   Fe3+   2 q 0. 0. 0.3549(1) 0.045  0 d
  O1    O2-    2 r 0. 0.5 0.3782(2) 1.  0 d
  O2    O2-    2 s 0.5 0. 0.3771(2) 1.  0 d
  O3    O2-    2 q 0. 0. 0.1587(2) 1.  0 d
  O4    O2-    1 b 0.5 0. 0. 0.92(2)  0 d
  O5    O2-    1 e 0. 0.5 0. 0.13(1)  0 d
_refine_ls_R_factor_all            0.049
_cod_database_code 1001496