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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009223.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_9009223
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-1212 superconductor
;
_journal_name_full               'Physica C'
_journal_page_first              216
_journal_page_last               221
_journal_volume                  226
_journal_year                    1994
_chemical_formula_sum            'Ba2 Ca Cu2.13 Hg0.87 O6.64'
_[local]_cod_chemical_formula_sum_orig 'Hg.87 Cu2.13 Ba2 Ca O6.64'
_chemical_name_mineral           HgBa2CaCu2O6+delta
_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                   3.8564
_cell_length_b                   3.8564
_cell_length_c                   12.682
_cell_volume                     188.604
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_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 0.87000 0.01456
Cu 0.00000 0.00000 0.00000 0.13000 0.01456
Ba 0.50000 0.50000 0.22050 1.00000 0.00823
Ca 0.50000 0.50000 0.50000 1.00000 0.00621
Cu 0.00000 0.00000 0.37650 1.00000 0.00583
O1 0.00000 0.50000 0.37580 1.00000 0.00507
O2 0.00000 0.00000 0.15530 1.00000 0.01267
O3 0.50000 0.40000 0.00000 0.10000 0.01013
O4 0.50000 0.00000 0.00000 0.12000 0.01013