#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001633.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_1001633
_chemical_name_systematic
;
Mercury bismuth strontium copper carbonate oxide (0.5/0.5/4/2/1/6.86)
;
_chemical_formula_structural
;
(Hg0.5 Bi0.5) Sr4 Cu2 ((C O3)0.955 Hg0.045) O6.855
;
_chemical_formula_sum              'Bi.5 Cu2 Hg.545 O9.72 Sr4'
_publ_section_title
;
A new superconducting oxycarbonate Bi0.5 Hg0.5 Sr4 Cu2 (C O3) O7-d
;
loop_
_publ_author_name
  'Pelloquin, D'
  'Hervieu, M'
  'Michel, C'
  'Maignan, A'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    227
_journal_year                      1994
_journal_page_first                215
_journal_page_last                 224
_cell_length_a                     3.8265(1)
_cell_length_b                     3.8265(1)
_cell_length_c                     16.4742(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       241.2
_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
  Hg2+   2.000
  Bi3+   3.000
  Sr2+   2.000
  Cu3+   2.515
  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
  Hg1   Hg2+   1 a 0. 0. 0. 0.5  0 d
  Bi1   Bi3+   1 a 0. 0. 0. 0.5  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.1579(3) 1.  0 d
  Sr2   Sr2+   2 h 0.5 0.5 0.3714(3) 1.  0 d
  Cu1   Cu3+   2 g 0. 0. 0.2643(3) 1.  0 d
  C1    C4+    1 b 0. 0. 0.5 0.955(5)  0 d
  Hg2   Hg2+   1 b 0. 0. 0.5 0.045(5)  0 d
  O1    O2-    1 c 0.5 0.5 0. 0.72(4)  0 d
  O2    O2-    2 g 0. 0. 0.118(1) 1.  0 d
  O3    O2-    8 s 0.151(9) 0. 0.425(1) 0.25  0 d
  O4    O2-    4 m 0.675(8) 0. 0.5 0.25  0 d
  O5    O2-    4 i 0.5 0. 0.2721(8) 1.  0 d
_refine_ls_R_factor_all            0.069