#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009413.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_9009413
loop_
_publ_author_name
'Keller P'
'Lissner F'
'Schleid T'
_publ_section_title
;
 Damaraite, Pb3O2(OH)Cl: crystal structure and new chemical formula
 Locality: Kombat mine, Namibia
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              326
_journal_page_last               336
_journal_volume                  2001
_journal_year                    2001
_chemical_formula_sum            'Pb3 O3 Cl H'
_chemical_name_mineral           Damaraite
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,z
-x,-y,1/2+z
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_
_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