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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001650.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_1001650
_chemical_name_systematic
;
Mercury thallium(III) strontium praseodymium copper oxide
(0.3/0.7/2/2/2/9)
;
_chemical_formula_structural       'Hg0.3 Tl0.7 Sr2 Pr2 Cu2 O9'
_chemical_formula_sum              'Cu2 Hg.3 O9 Pr2 Sr2 Tl.7'
_publ_section_title
;
Synthesis and characterization of mercury-based "1222" cuprates (Hg1-x
Mx) (Sr,Ba)2 Pr2 Cu2 O9-d
;
loop_
_publ_author_name
  'Hervieu, M'
  'Van=Tendeloo, G'
  'Michel, C'
  'Martin, C'
  'Maignan, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    115
_journal_year                      1995
_journal_page_first                525
_journal_page_last                 531
_cell_length_a                     3.8642(1)
_cell_length_b                     3.8642(1)
_cell_length_c                     29.56799(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       441.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_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'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Tl3+   3.000
  Sr2+   2.000
  Pr3+   3.000
  Cu3+   2.650
  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+   2 a 0. 0. 0. 0.3  0 d
  Tl1   Tl3+   2 a 0. 0. 0. 0.7  0 d
  Sr1   Sr2+   4 e 0. 0. 0.5847(2) 1.  0 d
  Pr1   Pr3+   4 e 0. 0. 0.7055(1) 1.  0 d
  Cu1   Cu3+   4 e 0. 0. 0.1480(4) 1.  0 d
  O1    O2-    4 e 0. 0. 0.068(1) 1.  0 d
  O2    O2-    8 g 0. 0.5 0.1482(9) 1.  0 d
  O3    O2-    4 d 0. 0.5 0.25 1.  0 d
  O4    O2-    2 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.09