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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009413.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_9009413
loop_
_publ_author_name
'Keller, P.'
'Lissner, F.'
'Schleid, T.'
_publ_section_title
;
 Damaraite, Pb3O2(OH)Cl: crystal structure and new chemical formula
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              326
_journal_page_last               336
_journal_volume                  2001
_journal_year                    2001
_chemical_compound_source        'Kombat mine, Namibia'
_chemical_formula_sum            'Cl H O3 Pb3'
_chemical_name_mineral           Damaraite
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.813
_cell_length_b                   6.921
_cell_length_c                   15.192
_cell_volume                     611.201
_database_code_amcsd             0014912
_exptl_crystal_density_diffrn    7.673
_cod_original_formula_sum        'Pb3 O3 Cl H'
_cod_database_code               9009413
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,z
-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 0.01750 0.03020 0.01040 -0.00410 0.00000 0.00000
Pb2 0.01870 0.01250 0.01550 -0.00130 0.00000 0.00000
Pb3 0.01810 0.01260 0.01680 -0.00150 0.00000 0.00000
Pb4 0.01790 0.01500 0.01310 0.00190 0.00000 0.00000
Pb5 0.01760 0.02140 0.01160 -0.00360 0.00000 0.00000
Pb6 0.01840 0.01250 0.01500 0.00220 0.00000 0.00000
O1 0.02050 0.01260 0.02080 -0.00450 0.00430 -0.00110
O2 0.02850 0.03070 0.01590 0.01010 -0.00490 -0.00120
Oh3 0.04720 0.01190 0.01660 0.00090 0.00000 0.00000
Oh4 0.06740 0.05280 0.02690 -0.02250 0.00000 0.00000
Cl1 0.02850 0.03920 0.02400 0.00490 0.00000 0.00000
Cl2 0.03650 0.04310 0.03010 0.00550 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.50000 0.41368 0.30349 0.01940
Pb2 0.50000 0.20455 0.09124 0.01560
Pb3 0.50000 0.29299 0.53775 0.01580
Pb4 0.00000 0.46542 0.66357 0.01530
Pb5 0.00000 0.37603 0.93753 0.01690
Pb6 0.00000 0.07363 0.27427 0.01530
O1 0.24960 0.45710 0.04250 0.01800
O2 0.25200 0.28500 0.21230 0.02500
O-h3 0.50000 0.33280 0.69140 0.02530
O-h4 0.00000 0.29510 0.39080 0.04910
Cl1 0.00000 0.02950 0.56070 0.03060
Cl2 0.50000 0.05410 0.86410 0.03660
H1 0.50000 0.21000 0.72900 0.02000
H2 0.00000 0.17700 0.44200 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014912