#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001691.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_1001691
_chemical_name_systematic
;
Bismuth strontium copper oxide (1.9/1.8/1/5.5)
;
_chemical_formula_structural       'Bi1.916 Sr1.84 Cu O5.482'
_chemical_formula_sum              'Bi1.916 Cu O5.482 Sr1.84'
_publ_section_title
;
X-ray investigation of the incommensurate modulated structure of Bi2.08
Sr1.84 Cu O6-d
;
loop_
_publ_author_name
  'Leligny, H'
  'Durcok, S'
  'Labbe, P'
  'Ledesert, M'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    48
_journal_year                      1992
_journal_page_first                407
_journal_page_last                 418
_cell_length_a                     5.3791(6)
_cell_length_b                     5.3811(9)
_cell_length_c                     24.58899(300)
_cell_angle_alpha                  90
_cell_angle_beta                   89.93(1)
_cell_angle_gamma                  90
_cell_volume                       711.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'A 1 2/a 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,-y,z'
  '-x,-y,-z'
  '1/2-x,y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Sr2+   2.000
  Cu2+   1.536
  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
  Bi1   Bi3+   8 f -0.0006(2) 0.2754(2) 0.0654 0.9579(95)  0 d
  Sr1   Sr2+   8 f 0.5003(4) 0.2473(5) 0.1785(1) 0.920(9)  0 d
  Cu1   Cu2+   4 d 0. 0.25 0.25 1.  0 d
  O1    O2-    8 f 0.2526(50) 0.0004(40) 0.2517(10) 1.  0 d
  O2    O2-    8 f 0.0147(40) 0.2003(50) 0.1499(8) 0.741(37)  0 d
  O3    O2-    8 f 0.521(5) 0.3404(40) 0.0698(9) 1.  0 d
_refine_ls_R_factor_all            0.061
_cod_database_code 1001691