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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009224
loop_
_publ_author_name
'Finger, L. W.'
'Hazen, R. M.'
'Downs, R. T.'
'Meng, R. L.'
'Chu, C. W.'
_publ_section_title
;
 Crystal chemistry of HgBa2CaCu2O8+d and HgBa2Ca2Cu3O8+d
 Single-crystal X-ray diffraction results
 Sample: Hg-1223 superconductor
;
_journal_name_full               'Physica C'
_journal_page_first              216
_journal_page_last               221
_journal_paper_doi               10.1016/0921-4534(94)90197-X
_journal_volume                  226
_journal_year                    1994
_chemical_formula_structural     HgBa2Ca2Cu3O8+delta
_chemical_formula_sum            'Ba2 Ca2 Cu3.18 Hg0.82 O12.13'
_space_group_IT_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_length_a                   3.842
_cell_length_b                   3.842
_cell_length_c                   15.832
_cell_volume                     233.696
_exptl_crystal_density_diffrn    6.505
_cod_original_formula_sum        'Hg.82 Cu3.18 Ba2 Ca2 O12.13'
_cod_database_code               9009224
loop_
_symmetry_equiv_pos_as_xyz
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
-x,y,z
x,-y,-z
-x,-y,-z
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
Hg 0.01935 0.01935 0.02565 0.00000 0.00000 0.00000
Cu 0.01935 0.01935 0.02565 0.00000 0.00000 0.00000
Ba 0.00577 0.00577 0.00660 0.00000 0.00000 0.00000
Ca 0.00297 0.00297 0.00419 0.00000 0.00000 0.00000
Cu1 0.00086 0.00086 0.00584 0.00000 0.00000 0.00000
Cu2 0.00040 0.00040 0.00648 0.00000 0.00000 0.00000
O1 0.01264 0.01264 0.02489 0.00000 0.00000 0.00000
O2 0.00565 0.00565 0.00635 0.00000 0.00000 0.00000
O3 0.01599 0.01599 0.03340 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Hg 0.00000 0.00000 0.00000 0.82000 0.02140
Cu 0.00000 0.00000 0.00000 0.18000 0.02140
Ba 0.50000 0.50000 0.17491 1.00000 0.00608
Ca 0.50000 0.50000 0.39758 1.00000 0.00342
Cu1 0.00000 0.00000 0.50000 1.00000 0.00253
Cu2 0.00000 0.00000 0.30068 1.00000 0.00241
O1 0.00000 0.50000 0.50000 1.00000 0.01672
O2 0.50000 0.00000 0.30600 1.00000 0.00583
O3 0.00000 0.00000 0.12280 1.00000 0.02178
O4 0.50000 0.36000 0.00000 1.00000 0.01013
O5 0.50000 0.50000 0.00000 0.13000 0.01013