#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008567.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_1008567
_chemical_name_systematic
;
Barium strontium copper oxide carbonate (1/1/1/2.05/1)
;
_chemical_formula_structural       'Ba Sr Cu O2.05 (C O3)'
_chemical_formula_sum              'Ba Cu O5.05 Sr'
_publ_section_title
;
Synthesis and crystal structure of BaSrCuO~2+x~CO~3~
;
loop_
_publ_author_name
  'Chaillout, C'
  'Huang, Q'
  'Cava, R J'
  'Chenavas, J'
  'Santoro, A'
  'Bordet, P'
  'Hodeau, J L'
  'Krajewski, J J'
  'Levy, J P'
  'Marezio, M'
  'Peck, W F jr'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    195
_journal_year                      1992
_journal_page_first                335
_journal_page_last                 344
_cell_length_a                     5.5899(2)
_cell_length_b                     5.5899(2)
_cell_length_c                     7.7153(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       241.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Sr2+   2.000
  Cu2+   2.100
  C4+    4.000
  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
  Ba1   Ba2+   4 e 0. 0. 0.2115(11) 0.5  0 d
  Sr1   Sr2+   4 e 0. 0. 0.2423(8) 0.5  0 d
  Cu1   Cu2+   2 d 0.5 0. 0. 1.  0 d
  C1    C4+    2 c 0.5 0. 0.5 1.  0 d
  O1    O2-    8 k 0.3434(8) 0.8434(8) 0.4553(10) 0.2625  0 d
  O2    O2-    8 k 0.2509(5) 0.7509(5) 0.0187(7) 0.5  0 d
  O3    O2-    8 k 0.4672(19) 0.9672(19) 0.3286(12) 0.25  0 d
  O4    O2-    8 k 0.4140(18) 0.9140(18) 0.3771(18) 0.25  0 d
_refine_ls_R_factor_all            0.059