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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007698.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_9007698
loop_
_publ_author_name
'Winkler, B.'
'Chall, M.'
'Pickard, C. J.'
'Milman, V.'
'White, J.'
_publ_section_title
;
 Structure of Cu6PbO8
 Note: these are model structure derived from quantum calculations
 This model appears to be the stable phase at high pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              22
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768199011015
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cu6 O8 Pb'
_chemical_name_mineral           Murdochite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.623
_cell_length_b                   8.623
_cell_length_c                   8.623
_cell_formula_units_Z            4
_cell_volume                     641.173
_database_code_amcsd             0009908
_exptl_crystal_density_diffrn    7.422
_cod_original_formula_sum        'Pb Cu6 O8'
_cod_database_code               9007698
_amcsd_formula_title             Cu6PbO8
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb 0.00000 0.00000 0.00000
Cu 0.00000 0.25000 0.25000
O1 0.25000 0.25000 0.25000
O2 0.25200 0.00000 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009908
