#------------------------------------------------------------------------------
#$Date: 2018-03-11 21:49:40 +0100 (Sun 11 de Mar de 2018) $
#$Revision: 206899 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008822.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_1008822
loop_
_publ_author_name
'Pissas, M.'
'Billon, B.'
'Charalambous, M.'
'Chaussy, J.'
'LeFloch, S.'
'Bordet, P.'
'Capponi, J. J.'
_publ_section_title
;
 Single-crystal growth and characterization of the superconductor
 HgBa₂CuO~4+δ~
;
_journal_coden_ASTM              SUSTEF
_journal_issue                   8
_journal_name_full               'Superconductor Science and Technology'
_journal_page_first              598
_journal_page_last               604
_journal_paper_doi               10.1088/0953-2048/10/8/013
_journal_volume                  10
_journal_year                    1997
_chemical_formula_structural     'Hg Ba2 Cu O4.27'
_chemical_formula_sum            'Ba2 Cu Hg O4.27'
_chemical_name_systematic        'Mercury barium copper oxide (1/2/1/4.27)'
_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                   3.8793(1)
_cell_length_b                   3.8793(1)
_cell_length_c                   9.5050(1)
_cell_volume                     143.0
_refine_ls_R_factor_all          0.03
_cod_database_code               1008822
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_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. 1. 0 d
Cu1 Cu3+ 1 b 0. 0. 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2984(1) 1. 0 d
O1 O2- 2 g 0. 0. 0.212(2) 1. 0 d
O2 O2- 2 e 0.5 0. 0.5 1. 0 d
O3 O2- 1 c 0.5 0.5 0. 0.27(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cu3+ 2.540
Ba2+ 2.000
O2- -2.000
