#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001654.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_1001654
_chemical_name_systematic
;
Mercury bismuth(V) heptastrontium dicopper antimony(V) oxide
;
_chemical_formula_structural       'Hg Bi Sr7 Cu2 Sb O15'
_chemical_formula_sum              'Bi Cu2 Hg O15 Sb Sr7'
_publ_section_title
;
Double cationic ordering in the "1201" substituted type cuprate Hg Bi
Sr7 Cu2 Sb O15
;
loop_
_publ_author_name
  'Pelloquin, D'
  'Hervieu, M'
  'Michel, C'
  'Caldes, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    116
_journal_year                      1995
_journal_page_first                53
_journal_page_last                 60
_cell_length_a                     7.6799(5)
_cell_length_b                     11.5549(7)
_cell_length_c                     8.8795(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       788.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m a m'
_symmetry_Int_Tables_number        51
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,y,z'
  '1/2+x,-y,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2+x,-y,-z'
  '1/2-x,y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  Bi5+   5.000
  Hg2+   2.000
  Sb5+   5.000
  Cu2+   2.000
  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
  Sr1   Sr2+   2 e 0.25 0.163(3) 0. 1.  0 d
  Bi1   Bi5+   2 e 0.25 0.5 0. 0.5  0 d
  Hg1   Hg2+   2 e 0.25 0.5 0. 0.5  0 d
  Bi2   Bi5+   2 e 0.75 0.170(1) 0. 0.5  0 d
  Hg2   Hg2+   2 e 0.75 0.170(1) 0. 0.5  0 d
  Sr2   Sr2+   4 g 0. 0. 0.2903(4) 1.  0 d
  Sr3   Sr2+   8 l 0. 0.343(1) 0.2903(4) 1.  0 d
  Sb1   Sb5+   2 f 0.25 0.182(2) 0.5 1.  0 d
  Cu1   Cu2+   2 f 0.25 0.5 0.5 1.  0 d
  Cu2   Cu2+   2 f 0.75 0.167(4) 0.5 1.  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    4 i 0. 0.334(3) 0. 1.  0 d
  O3    O2-    4 k 0.75 0.164(4) 0.232(2) 1.  0 d
  O4    O2-    4 k 0.25 0.105(4) 0.294(1) 1.  0 d
  O5    O2-    4 k 0.25 0.5 0.232(2) 1.  0 d
  O6    O2-    2 f 0.25 0. 0.5 1.  0 d
  O7    O2-    4 j 0. 0.167(3) 0.5 1.  0 d
  O8    O2-    2 d 0. 0.5 0.5 1.  0 d
  O9    O2-    2 f 0.25 0.340(4) 0.5 1.  0 d
  O10   O2-    2 f 0.75 0.333(4) 0.5 1.  0 d
_refine_ls_R_factor_all            0.065