#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009455.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_9009455
loop_
_publ_author_name
'Finney, J. J.'
'Graeber, E. J.'
'Rosenzweig, A.'
'Hamilton, R. D.'
_publ_section_title
;
 The structure of chloroxiphite, Pb3CuO2(OH)2Cl2
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              357
_journal_page_last               361
_journal_paper_doi               10.1180/minmag.1977.041.319.07
_journal_volume                  41
_journal_year                    1977
_chemical_compound_source        'Mendip Hills, Somerset, England'
_chemical_formula_sum            'Cl2 Cu H2 O4 Pb3'
_chemical_name_mineral           Chloroxiphite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.79
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.458
_cell_length_b                   5.750
_cell_length_c                   6.693
_cell_volume                     398.759
_database_code_amcsd             0014466
_exptl_crystal_density_diffrn    6.847
_cod_original_formula_sum        'Pb3 Cu O4 Cl2 H2'
_cod_database_code               9009455
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.21670 0.25000 0.46060 0.01811 Pb 0
Pb2 0.55020 0.25000 0.34320 0.01697 Pb 0
Pb3 0.67410 0.25000 0.86730 0.01710 Pb 0
Cu 0.00000 0.00000 0.00000 0.02039 Cu 0
O1 0.36600 0.00000 0.38600 0.01672 O 0
O-H1 0.90700 0.25000 0.83200 0.01735 O 1
O-H2 0.12600 0.25000 0.08600 0.02178 O 1
Cl1 0.37800 0.25000 0.86800 0.02128 Cl 0
Cl2 0.88600 0.25000 0.32100 0.03090 Cl 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:44+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014466