#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012919.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_2012919
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i126
_journal_page_last  i128
_publ_section_title
;
The superconductor (Tl,Hg,Ca)~2~(Ba,Sr)~2~(Ca,Sr,Tl)Cu~2~O~7.6~
;
loop_
_publ_author_name
  'Valldor, Martin'
  'Bryntse, Ingrid'
  'Morawski, Andrzej'
_chemical_formula_sum  'Ba0.87 Ca0.64 Cu2 Hg0.79 O7.56 Sr1.49 Tl1.21'
_chemical_formula_structural
;
(Tl0.582 Hg0.395 Ca0.023)2 (Ba0.435 Sr0.565)2 (Sr0.36 Ca0.594 Tl0.046) Cu2
O7.56
;
_chemical_formula_analytical
  'Ba0.86(3) Ca0.63(2) Cu2.03(6) Hg0.79(4) Sr1.48(4) Tl1.22(4) O7.56'
_chemical_formula_weight  930.2
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x,z'
  '-x,y,z'
  '-x,-y,z'
  '-y,-x,z'
  'y,-x,z'
  'x,-y,z'
  'y,x,z'
  '-x,-y,-z'
  'y,-x,-z'
  'x,-y,-z'
  'x,y,-z'
  'y,x,-z'
  '-y,x,-z'
  '-x,y,-z'
  '-y,-x,-z'
  '1/2+x,1/2+y,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-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+y,1/2+x,1/2+z'
  '1/2-x,1/2-y,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+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-y,1/2-x,1/2-z'
_cell_length_a  3.8380(6)
_cell_length_b  3.8380(6)
_cell_length_c  29.145(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  429.30(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  7.194
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_type_symbol
  Tl 0.5 0.5 0.21267(2) 0.0152(2) 0.582(2) Tl
  Hg 0.5 0.5 0.21267(2) 0.0152(2) 0.395 Hg
  Ca 0.5 0.5 0.21267(2) 0.0152(2) 0.023(2) Ca
  Ba 0.0 0.0 0.12228(3) 0.0102(3) 0.435 Ba
  Sr1 0.0 0.0 0.12228(3) 0.0102(3) 0.565 Sr
  Sr2 0.0 0.0 0.0 0.0060(7) 0.36 Sr
  Tl2 0.0 0.0 0.0 0.0060(7) 0.046(5) Tl
  Ca2 0.0 0.0 0.00 0.0060(7) 0.594(5) Ca
  Cu 0.5 0.5 0.05775(5) 0.0073(4) 1.0 Cu
  O1 0.0 0.5 0.0558(2) 0.012(2) 1.0 O
  O2 0.5 0.5 0.1435(4) 0.017(2) 1.0 O
  O3 0.0 0.0 0.2180(5) 0.040(7) 0.78(5) O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Tl 0.0169(3) 0.0169(3) 0.0118(3) 0.00 0.00 0.00
  Hg 0.0169(3) 0.0169(3) 0.0118(3) 0.00 0.00 0.00
  Ca 0.0169(3) 0.0169(3) 0.0118(3) 0.00 0.00 0.00
  Ba 0.0060(4) 0.0060(4) 0.0186(6) 0.00 0.00 0.00
  Sr1 0.0060(4) 0.0060(4) 0.0186(6) 0.00 0.00 0.00
  Sr2 0.0030(10)
  0.0030(10)
  0.0110(10)
  0.00 0.00 0.00
  Tl2 0.0030(10)
  0.0030(10)
  0.0110(10)
  0.00 0.00 0.00
  Ca2 0.0030(10)
  0.0030(10)
  0.0110(10)
  0.00 0.00 0.00
  Cu 0.0021(6) 0.0021(6) 0.0178(9) 0.00 0.00 0.00
  O1 0.005(4) 0.013(4) 0.020(3) 0.00 0.00 0.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Tl O2 . . 2.010(10)
  yes
  Tl O3 . . 2.7183(9) yes
  Tl O3 . 1_565 2.7183(9) no
  Tl O3 . 1_655 2.7183(9) no
  Tl O3 . 1_665 2.7183(9) no
  Tl O3 . 25_555 2.02(2) yes
  Ba O1 . 1_545 2.729(5) yes
  Ba O1 . . 2.729(5) no
  Ba O1 . 2_555 2.729(5) no
  Ba O1 . 2_655 2.729(5) no
  Ba O2 . 1_445 2.784(2) yes
  Ba O2 . 1_455 2.784(2) no
  Ba O2 . 1_545 2.784(2) no
  Ba O2 . . 2.784(2) no
  Ba O3 . . 2.79(2) yes
  Sr2 O1 . 1_545 2.514(4) yes
  Sr2 O1 . . 2.514(4) no
  Sr2 O1 . 9_555 2.514(4) no
  Sr2 O1 . 9_565 2.514(4) no
  Sr2 O1 . 2_555 2.514(4) no
  Sr2 O1 . 2_655 2.514(4) no
  Sr2 O1 . 10_455 2.514(4) no
  Sr2 O1 . 10_555 2.514(4) no
  Cu O1 . . 1.9199(2) yes
  Cu O1 . 1_655 1.9199(2) no
  Cu O1 . 2_655 1.9199(2) no
  Cu O1 . 2_665 1.9199(2) no
  Cu O2 . . 2.500(10)   yes
_cod_database_code 2012919