#------------------------------------------------------------------------------
#$Date: 2008-03-10 08:25:41 +0000 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009708.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_9009708
loop_
_publ_author_name
'Catti M'
'Chiari G'
'Ferraris G'
_publ_section_title
;
 The structure of ferrarisite, Ca5(HAsO4)2(AsO4)2*9H2O:
 disorder, hydrogen bonding, and polymorphism with guerinite
 Locality: Sainte Marie-aux-Mines, Alsace, France
;
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              541
_journal_page_last               546
_journal_volume                  103
_journal_year                    1980
_chemical_formula_sum            'Ca5 As4 O25 H18'
_chemical_name_mineral           Ferrarisite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.16
_cell_angle_beta                 92.94
_cell_angle_gamma                99.20
_cell_length_a                   8.294
_cell_length_b                   6.722
_cell_length_c                   11.198
_cell_volume                     588.904
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
Ca1 0.68248 0.61888 0.92486 1.00000 ?
Ca2 0.14429 0.80632 0.92317 1.00000 ?
Ca3 0.00000 0.00000 0.50000 1.00000 ?
As1 0.52429 0.05829 0.84251 1.00000 ?
As2 0.00723 0.26663 0.83694 1.00000 ?
O1 0.49770 0.29860 0.92070 1.00000 ?
O2 0.65620 -0.03600 0.91970 1.00000 ?
O3 0.34590 -0.11160 0.79340 1.00000 ?
O-h4 0.59640 0.06660 0.70060 1.00000 ?
O5 0.15010 0.44930 0.80800 1.00000 ?
O6 0.08470 0.15220 0.93890 1.00000 ?
O7 -0.14650 0.37210 0.90660 1.00000 ?
O8 -0.07250 0.07640 0.70290 1.00000 ?
Ow1 0.47470 0.53090 0.74430 1.00000 ?
Ow2 0.89290 0.71390 0.77240 1.00000 ?
Ow3 0.11050 0.36270 0.55520 1.00000 ?
Ow4 0.25540 -0.05310 0.57180 1.00000 ?
Wat5 0.69110 0.42880 0.56970 0.50000 ?
HOh4 0.69000 0.08100 0.71200 1.00000 0.03800
Hw1 0.38100 0.47100 0.77700 1.00000 0.03800
Hw21 0.90100 0.84300 0.74700 1.00000 0.03800
Hw22 0.87600 0.59600 0.70600 1.00000 0.03800
Hw31 0.21200 0.44700 0.51400 1.00000 0.03800
Hw32 0.13300 0.42900 0.64700 1.00000 0.03800
Hw4 0.25300 -0.06800 0.65700 1.00000 0.03800
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 0.01090 0.01120 0.01900 0.00260 0.00320 0.00520
Ca2 0.01210 0.01120 0.01500 0.00170 0.00330 0.00440
Ca3 0.02110 0.02920 0.01300 0.00490 0.00420 0.00590
As1 0.00990 0.00990 0.01370 0.00180 0.00210 0.00470
As2 0.01000 0.00950 0.01190 0.00170 0.00320 0.00420
O1 0.01380 0.00930 0.02530 0.00500 0.00700 0.00550
O2 0.01520 0.01330 0.02030 0.00480 -0.00190 0.00850
O3 0.01150 0.01600 0.01820 -0.00080 0.00130 0.00410
Oh4 0.01450 0.03540 0.01690 0.00100 0.00330 0.01050
O5 0.01980 0.01330 0.02180 -0.00020 0.00830 0.00610
O6 0.01270 0.01210 0.01530 0.00600 0.00020 0.00640
O7 0.01430 0.01540 0.02000 0.00800 0.00660 0.00630
O8 0.02120 0.01720 0.01190 0.00040 0.00260 0.00230
Ow1 0.02260 0.01900 0.02930 0.00240 0.00140 0.00870
Ow2 0.02780 0.01550 0.02370 0.00440 0.00130 0.00820
Ow3 0.06400 0.04600 0.03300 -0.01700 0.00100 0.01400
Ow4 0.04100 0.13200 0.03200 0.04300 0.00400 0.02800
Wat5 0.05700 0.01900 0.03000 0.00200 0.03000 0.00600