#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001798.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_1001798
_chemical_name_systematic
;
Mercury vanadium barium strontium calcium copper oxide
(0.69/0.31/1.13/1.07/0.80/2/7)
;
_chemical_formula_structural
;
(Hg0.69 V0.31) (Ba1.13 Sr0.87) (Ca0.80 Sr0.20) Cu2 O7
;
_chemical_formula_sum              'Ba1.13 Ca.8 Cu2 Hg.69 O7 Sr1.07 V.31'
_publ_section_title
;
Structural evolution and physical properties of the 1212 superconductor
series Hg0.7 V0.3 Ba2-x Srx Ca1-y Sry Cu2 O6+d
;
loop_
_publ_author_name
  'Knizek, K'
  'Malo, S'
  'Michel, C'
  'Maignan, A'
  'Pollert, E'
  'Raveau, B'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                1063
_journal_page_last                 1074
_cell_length_a                     3.8575(4)
_cell_length_b                     3.8575(4)
_cell_length_c                     12.295(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       183.0
_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
  V5+    5.000
  Ba2+   2.000
  Sr2+   2.000
  Ca2+   2.000
  Cu3+   2.535
  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. 0.69  0 d
  V1    V5+    4 l 0.1 0. 0. 0.0775  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2155(3) 0.565  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.2155(3) 0.435  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.8  0 d
  Sr2   Sr2+   1 d 0.5 0.5 0.5 0.2  0 d
  Cu1   Cu3+   2 g 0. 0. 0.3670(5) 1.  0 d
  O1    O2-    4 i 0. 0.5 0.368(2) 1.  0 d
  O2    O2-    2 g 0. 0. 0.147(2) 1.  0 d
  O3    O2-    4 j 0.365 0.365 0. 0.25  0 d
_refine_ls_R_factor_all            0.071