#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001615.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_1001615
_chemical_name_systematic
;
Yttrium calcium barium copper carbonate oxide (1.3/0.7/4/5/1/11)
;
_chemical_formula_structural       'Y1.3 Ca0.7 Ba4 Cu5 (C O3) O11'
_chemical_formula_sum            'Ba4 Ca0.7 Cu5 O14 Y1.3'
_[local]_cod_chemical_formula_sum_orig 'Ba4 Ca.7 Cu5 O14 Y1.3'
_publ_section_title
;
The substitution of CO~3~ groups for copper in Y~1-
x~Ca~x~Ba~2~Cu~3~O~7~: HREM study
;
loop_
_publ_author_name
  'Domenges, B'
  'Boullay, Ph'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    108
_journal_year                      1994
_journal_page_first                219
_journal_page_last                 229
_cell_length_a                     7.7704(6)
_cell_length_b                     3.8876(3)
_cell_length_c                     22.98119(80)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       694.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'B m 2 m'
_symmetry_Int_Tables_number        35
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '-x,y,z'
  'x,y,-z'
  '1/2+x,y,1/2+z'
  '1/2-x,y,1/2-z'
  '1/2-x,y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ca2+   2.000
  Ba2+   2.000
  C4+    4.000
  Cu2+   2.140
  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+    4 c 0.25 0.5 0.75 0.65  0 d
  Ca1   Ca2+   4 c 0.25 0.5 0.75 0.35  0 d
  Ba1   Ba2+   8 f 0.2414(8) 0.5 0.9066 1.  0 d
  C1    C4+    2 b 0.5 0. 0. 1.  0 d
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   4 c 0.5 0. 0.8190(2) 1.  0 d
  Cu3   Cu2+   4 e 0. 0. 0.8190(2) 1.  0 d
  O1    O2-    4 e 0. 0. 0.915(2) 1.  0 d
  O2    O2-    8 f 0.44 0. 0.944 0.5  0 d
  O3    O2-    8 f 0.25 0. 0.815(8) 1.  0 d
  O4    O2-    4 c 0. 0.5 0.811(8) 1.  0 d
  O5    O2-    4 e 0.5 0.5 0.811(8) 1.  0 d
  O6    O2-    2 a 0. 0.5 0. 1.  0 d
  O7    O2-    4 d 0.67 0. 0. 0.5  0 d
_refine_ls_R_factor_all            0.066
_cod_database_code 1001615