#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008674.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
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'
_publ_section_title
;
Suppression of superconductivity in Hg-1223 and Hg-1234 by partial
replacement of Hg by carbon
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              222
_journal_page_last               232
_journal_paper_doi               10.1016/0921-4534(95)00010-0
_journal_volume                  243
_journal_year                    1995
_chemical_formula_structural     'Hg0.692 Ba2 Ca2 Cu3 O8.60'
_chemical_formula_sum            'Ba2 Ca2 Cu3 Hg0.692 O8.6'
_chemical_name_systematic
;
Mercury barium calcium copper oxide (0.69/2/2/3/8.6)
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.86521(7)
_cell_length_b                   3.86521(7)
_cell_length_c                   15.6486(4)
_cell_volume                     233.8
_refine_ls_R_factor_all          0.084
_[local]_cod_chemical_formula_sum_orig 'Ba2 Ca2 Cu3 Hg.692 O8.6'
_cod_database_code               1008674
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_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)
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_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Ba2+ 2.000
Ca2+ 2.000
Cu3+ 2.605
O2- -2.000