#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008674.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_1008674
_chemical_name_systematic
;
Mercury barium calcium copper oxide (0.69/2/2/3/8.6)
;
_chemical_formula_structural       'Hg0.692 Ba2 Ca2 Cu3 O8.60'
_chemical_formula_sum              'Ba2 Ca2 Cu3 Hg.692 O8.6'
_publ_section_title
;
Suppression of superconductivity in Hg-1223 and Hg-1234 by partial
replacement of Hg by carbon
;
loop_
_publ_author_name
  'Kopnin, E M'
  'Antipov, E V'
  'Capponi, J J'
  'Bordet, P'
  'Chaillout, C'
  'de=Brion, S'
  'Marezio, M'
  'Bobylev, A P'
  'Van=Tendeloo, G'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    243
_journal_year                      1995
_journal_page_first                222
_journal_page_last                 232
_cell_length_a                     3.86521(7)
_cell_length_b                     3.86521(7)
_cell_length_c                     15.6486(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       233.8
_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
  Ba2+   2.000
  Ca2+   2.000
  Cu3+   2.605
  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 b 0. 0. 0.5 0.692(6)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.3276(1) 1.  0 d
  Ca1   Ca2+   2 h 0.5 0.5 0.1059(3) 1.  0 d
  Cu1   Cu3+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu3+   2 g 0. 0. 0.2041(2) 1.  0 d
  O1    O2-    2 f 0.5 0. 0. 1.  0 d
  O2    O2-    4 i 0.5 0. 0.1990(7) 1.  0 d
  O3    O2-    2 g 0. 0. 0.388(1) 1.  0 d
  O4    O2-    1 d 0.5 0.5 0.5 0.60(4)  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Hg1   0.029(1) 0. 0. 0.029(1) 0. -0.001(2)
_refine_ls_R_factor_all            0.084