#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001591.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_1001591
_chemical_name_systematic
;
Yttrium calcium barium copper cobalt oxide (0.7/0.3/2/2.6/0.4/7.1)
;
_chemical_formula_structural
;
(Y0.73 Ca0.27) Ba2 (Cu1.91 Co0.09) (Cu0.73 Co0.27) O7.05
;
_chemical_formula_sum              'Ba2 Ca.27 Co.36 Cu2.64 O7.05 Y.73'
_publ_section_title
;
Influence of thermal treatment on Y~1-x~Ca~x~Ba~2~Cu~3-x~Co~x~O~7~. A
neutron diffraction study
;
loop_
_publ_author_name
  'Suard, E'
  'Caignaert, V'
  'Maignan, A'
  'Bouree, F'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    210
_journal_year                      1993
_journal_page_first                164
_journal_page_last                 172
_cell_length_a                     3.8666(1)
_cell_length_b                     3.8666(1)
_cell_length_c                     11.6726(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       174.5
_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
  Y3+    3.000
  Ca2+   2.000
  Ba2+   2.000
  Cu3+   2.520
  Co2+   2.000
  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 d 0.5 0.5 0.5 0.73(3)  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.27(3)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1886(2) 1.  0 d
  Cu1   Cu3+   1 a 0. 0. 0. 0.73  0 d
  Co1   Co2+   1 a 0. 0. 0. 0.27  0 d
  Cu2   Cu3+   2 g 0. 0. 0.3585(2) 0.955(10)  0 d
  Co2   Co2+   2 g 0. 0. 0.3585(2) 0.045(10)  0 d
  O1    O2-    4 i 0. 0.5 0.3758(1) 1.  0 d
  O2    O2-    2 g 0. 0. 0.1564(3) 1.  0 d
  O3    O2-    4 n 0.059(3) 0.5 0. 0.2625(75)  0 d
_refine_ls_R_factor_all            0.032