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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001578.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_1001578
_chemical_name_systematic
;
Yttrium barium copper carbonate oxide (1/2/2.95/0.35/6.6)
;
_chemical_formula_structural       'Y Ba2 Cu2.95 (C O3)0.35 O6.6'
_chemical_formula_sum              'Ba2 Cu2.95 O7.65 Y'
_publ_section_title
;
Synthesis of YBa~2~Cu~3~O~7-x~ by sol-gel route. Formation of YBaCuO
oxycarbonate intermediate
;
loop_
_publ_author_name
  'Gotor, F J'
  'Odier, P'
  'Gervais, M'
  'Choisnet, J'
  'Monod, Ph'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    218
_journal_year                      1993
_journal_page_first                429
_journal_page_last                 436
_cell_length_a                     3.8706(4)
_cell_length_b                     3.8706(4)
_cell_length_c                     11.612(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       174.0
_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
  Ba2+   2.000
  Cu2+   2.330
  O2-   -2.000
  C4+    4.000
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 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1829 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 0.55  0 d
  Cu2   Cu2+   4 j 0.0365 0.0365 0. 0.1  0 d
  Cu3   Cu2+   2 g 0. 0. 0.3535 1.  0 d
  O1    O2-    2 f 0. 0.5 0. 0.3  0 d
  O2    O2-    2 g 0. 0. 0.154 1.  0 d
  O3    O2-    4 i 0. 0.5 0.374 1.  0 d
  C1    C4+    1 c 0.5 0.5 0. 0.35  0 d
  O4    O2-    8 p 0.202 0.337 0. 0.13  0 d
_refine_ls_R_factor_all            0.055