#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014374.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_9014374
loop_
_publ_author_name
'Kampf, A. R.'
'Yang, H.'
'Downs, R. T.'
'Pinch, W. W.'
_publ_section_title
;
 The crystal structures and Raman spectra of aravaipaite and calcioaravaipaite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              402
_journal_page_last               407
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source
'Grand Reef mine, Aravaipa mining district, Arizona, USA'
_chemical_formula_sum            'Al F9 H2 O Pb3'
_chemical_name_mineral           Aravaipaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.725
_cell_angle_beta                 94.020
_cell_angle_gamma                90.683
_cell_length_a                   5.6637
_cell_length_b                   5.8659
_cell_length_c                   12.7041
_cell_volume                     416.045
_database_code_amcsd             0018320
_exptl_crystal_density_diffrn    6.686
_[local]_cod_chemical_formula_sum_orig 'Pb3 Al F9 O H2'
_cod_database_code               9014374
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-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 0.01590 0.01373 0.01576 0.00132 0.00129 0.00219
Pb2 0.03650 0.01645 0.01900 -0.00141 0.00197 0.00279
Pb3 0.01676 0.01772 0.01790 0.00000 0.00200 0.00137
Al 0.00980 0.01290 0.01450 0.00120 0.00010 0.00220
F1 0.02500 0.02600 0.02700 -0.00700 0.01300 -0.00600
F2 0.02700 0.03300 0.01400 -0.00200 -0.00100 0.00000
F3 0.02400 0.04700 0.01500 0.00000 0.00200 0.00100
F4 0.02200 0.02500 0.03100 -0.00900 0.00100 0.00700
F5 0.03000 0.01900 0.03400 0.01300 0.01300 0.00900
F6 0.03500 0.03200 0.05200 0.01600 -0.00500 0.01100
F7 0.02000 0.01700 0.01900 0.00150 0.00000 0.00300
F8 0.01900 0.02000 0.01300 0.00150 -0.00280 0.00190
F9 0.08300 0.02500 0.01400 0.00000 0.00000 0.00400
OW 0.01300 0.02000 0.02700 0.00000 0.00500 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 0.30470 0.11693 0.36471 0.01512
Pb2 0.76753 0.04754 0.11751 0.02400
Pb3 0.27468 0.51132 0.11789 0.01756
Al 0.79400 0.61810 0.30820 0.01240
F1 0.04860 0.77450 0.27400 0.02650
F2 0.73690 0.50940 0.16610 0.02490
F3 0.84880 0.71990 0.44550 0.02900
F4 0.51920 0.47520 0.33060 0.02570
F5 0.61580 0.86760 0.28630 0.02650
F6 0.95870 0.36350 0.31700 0.03940
F7 0.49960 0.24300 0.99240 0.01880
F8 0.00070 0.24750 0.99530 0.01760
F9 0.29420 0.12830 0.17100 0.04070
OW 0.66210 0.22570 0.51280 0.02000
H1 0.59700 0.33800 0.55500 0.05000
H2 0.81400 0.25300 0.50900 0.05000