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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014246.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_9014246
loop_
_publ_author_name
'Kampf, A. R.'
'Colombo, F.'
'Gonzalez del Tanago, J.'
_publ_section_title
;
 Carlhintzeite, Ca2AlF7*H2O, from the Gigante granitic pegmatite,
 Cordoba province, Argentina: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              623
_journal_page_last               632
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source
'Gigante pegmatite, Punilla Department, Cordoba Province, Argentina'
_chemical_formula_sum            'Al Ca2 F7 H2 O'
_chemical_name_mineral           Carlhintzeite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.974
_cell_angle_beta                 104.802
_cell_angle_gamma                90.026
_cell_length_a                   9.4227
_cell_length_b                   6.9670
_cell_length_c                   9.2671
_cell_volume                     588.085
_database_code_amcsd             0017800
_exptl_crystal_density_diffrn    2.916
_[local]_cod_chemical_formula_sum_orig 'Ca2 Al F7 O H2'
_cod_database_code               9014246
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-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
Ca1 0.01110 0.01420 0.01210 0.00010 0.00350 0.00030
Ca2 0.01110 0.01560 0.01250 0.00040 0.00240 0.00090
Al1 0.01200 0.01530 0.00820 -0.00040 0.00280 0.00010
Al2 0.00820 0.01370 0.00960 0.00090 0.00280 0.00090
F1 0.01660 0.04130 0.01360 -0.00040 0.00630 0.00000
F2 0.01870 0.01800 0.01870 -0.00010 0.00100 -0.00200
F3 0.02260 0.01370 0.01450 0.00130 0.00020 0.00080
F4 0.00990 0.04010 0.01470 0.00160 0.00150 0.00150
F5 0.02350 0.01360 0.01730 -0.00090 0.01190 0.00150
F6 0.02350 0.01580 0.01620 -0.00050 0.01060 -0.00030
F7 0.01110 0.03230 0.01220 0.00010 0.00240 0.00180
OWat 0.01610 0.03320 0.01760 -0.00010 0.00360 0.00190
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.58447 0.99988 0.35406 0.01240
Ca2 0.15860 0.00061 0.20308 0.01320
Al1 0.50000 0.00000 0.00000 0.01180
Al2 0.00000 0.00000 0.50000 0.01040
F1 0.38300 0.02930 0.12420 0.02340
F2 0.61950 0.17940 0.11430 0.01920
F3 0.60200 0.82080 0.12470 0.01780
F4 0.82510 0.00120 0.36950 0.02190
F5 0.56540 0.67600 0.38780 0.01690
F6 0.56260 0.32320 0.38210 0.01750
F7 0.35640 0.99340 0.39630 0.01860
OWat 0.89270 0.98240 0.08680 0.02240
H1 0.85200 0.09100 0.10400 0.05000
H2 0.84500 0.88200 0.10800 0.05000