#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008127.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_9008127
loop_
_publ_author_name
'Cocco, G.'
'Fanfani, L.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of fornacite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              385
_journal_page_last               397
_journal_volume                  124
_journal_year                    1967
_chemical_compound_source        'Reneville, Congo'
_chemical_formula_sum            'As0.925 Cr Cu H O9 P0.075 Pb2'
_chemical_name_mineral           Fornacite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.101
_cell_length_b                   5.893
_cell_length_c                   17.547
_cell_volume                     787.161
_database_code_amcsd             0010641
_exptl_crystal_density_diffrn    6.300
_cod_original_formula_sum        'Pb2 Cu (As.925 P.075) Cr O9 H'
_cod_database_code               9008127
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb1 0.21940 0.21970 0.37570 1.00000 0.02432 Pb 0
Pb2 0.22250 0.77310 0.05890 1.00000 0.02115 Pb 0
Cu 0.48590 0.50820 0.24860 1.00000 0.01684 Cu 0
As 0.48650 0.25950 0.08140 0.92500 0.02039 As 0
P 0.48650 0.25950 0.08140 0.07500 0.02039 P 0
Cr 0.05040 0.25970 0.15890 1.00000 0.01330 Cr 0
O1 0.54090 0.02820 0.13770 1.00000 0.03166 O 0
O2 0.47230 0.47790 0.13220 1.00000 0.03166 O 0
O3 0.29010 0.20880 0.01490 1.00000 0.03166 O 0
O4 0.63770 0.31530 0.04760 1.00000 0.03166 O 0
O5 0.99410 0.03160 0.10190 1.00000 0.03166 O 0
O6 0.00440 0.47260 0.09440 1.00000 0.03166 O 0
O7 0.25010 0.24780 0.21350 1.00000 0.03166 O 0
O8 0.92710 0.28890 0.21820 1.00000 0.03166 O 0
O-H 0.34400 0.76070 0.21920 1.00000 0.03166 O 1
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
;
2023-05-10T18:51:12+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 0010641
