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#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008771.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_1008771
loop_
_publ_author_name
'Bordet, P'
'Le Floch, S'
'Capponi, J J'
'Chaillout, C'
'Gorius, M F'
'Marezio, M'
'Tholence, J L'
'Radaelli, P G'
_publ_section_title
;
Gold substitution in mercury cuprate superconductors
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              151
_journal_page_last               158
_journal_paper_doi               10.1016/0921-4534(96)00224-9
_journal_volume                  262
_journal_year                    1996
_chemical_formula_structural     '(Hg0.69 Au0.17) Ba2 Ca2 Cu3 O8.30'
_chemical_formula_sum            'Au0.17 Ba2 Ca2 Cu3 Hg0.69 O8.3'
_chemical_name_systematic
;
Mercury gold barium calcium copper oxide (0.69/0.17/2/2/3/8.30)
;
_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                   3.8464(2)
_cell_length_b                   3.8464(2)
_cell_length_c                   15.739(1)
_cell_volume                     232.9
_refine_ls_R_factor_all          0.024
_cod_original_formula_sum        'Au.17 Ba2 Ca2 Cu3 Hg.69 O8.3'
_cod_database_code               1008771
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 0.006(2) 0. 0. 0.006(2) 0. 0.048(4)
Au1 0.006(2) 0. 0. 0.006(2) 0. 0.048(4)
Ba1 0.015(2) 0. 0. 0.015(2) 0. 0.031(5)
O3 0.005(2) 0. 0. 0.005(2) 0. 0.056(6)
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(1) 0 d
Au1 Au3+ 1 a 0. 0. 0. 0.17 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1728(5) 1. 0 d
Ca1 Ca2+ 2 h 0.5 0.5 0.3978(6) 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.2972(3) 1. 0 d
O1 O2- 2 e 0.5 0. 0.5 1. 0 d
O2 O2- 4 i 0.5 0. 0.3004(3) 1. 0 d
O3 O2- 2 g 0. 0. 0.1204(5) 1. 0 d
O4 O2- 1 c 0.5 0.5 0. 0.30(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Au3+ 3.000
Ba2+ 2.000
Ca2+ 2.000
Cu2+ 2.236
O2- -2.000