#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007594.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_9007594
loop_
_publ_author_name
'Catti M'
'Ferraris G'
_publ_section_title
;
 Crystal structure of Ca5(HAsO4)2(AsO4)2*9H2O (guerinite)
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1789
_journal_page_last               1794
_journal_volume                  30
_journal_year                    1974
_chemical_formula_sum            'As5 Ca6.25 H18.48 O30'
_[local]_cod_chemical_formula_sum_orig 'Ca6.25 As5 O30 H18.48'
_chemical_name_mineral           Guerinite
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.6
_cell_angle_gamma                90
_cell_length_a                   17.630
_cell_length_b                   6.734
_cell_length_c                   23.470
_cell_volume                     2786.215
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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 0.54970 0.42250 0.37940 1.00000 0.02153
Ca2 0.45150 0.88500 0.43330 1.00000 0.01900
Ca3 0.45210 0.77540 0.27120 1.00000 0.02406
Ca4 0.51550 0.26680 0.21400 1.00000 0.02280
Ca5 0.22480 0.51020 0.28200 1.00000 0.02280
Ca6 0.21940 0.05730 0.48760 1.00000 0.02153
As1 0.59810 0.94830 0.33790 1.00000 0.01393
As2 0.40200 0.25810 0.31880 1.00000 0.01520
As3 0.33280 0.50990 0.16860 1.00000 0.01393
As4 0.40320 0.37190 0.48300 1.00000 0.01646
As5 0.54730 0.76710 0.15210 1.00000 0.02533
O1 0.56100 0.00800 0.27500 1.00000 0.00380
O2 0.68700 0.86800 0.32500 1.00000 0.05573
O3 0.53700 0.75400 0.35700 1.00000 0.03673
O4 0.61400 0.12400 0.38700 1.00000 0.04053
O5 0.38800 0.09500 0.26800 1.00000 0.00633
O6 0.44700 0.17200 0.37400 1.00000 ?
O7 0.46000 0.43800 0.29900 1.00000 0.04179
O8 0.32700 0.34400 0.33600 1.00000 0.02913
O9 0.30600 0.60400 0.10500 1.00000 0.02406
O10 0.33900 0.67900 0.21900 1.00000 0.01013
O11 0.41400 0.41700 0.16200 1.00000 0.01520
O12 0.27100 0.35500 0.19000 1.00000 0.05826
O13 0.45600 0.16600 0.49700 1.00000 ?
O14 0.32100 0.28700 0.44900 1.00000 0.00380
O15 0.37200 0.50700 0.54200 1.00000 0.02280
O16 0.44200 0.52000 0.44000 1.00000 0.06079
O17 0.48700 0.95300 0.16400 1.00000 0.01393
O18 0.50500 0.61600 0.09800 1.00000 0.01013
O19 0.63400 0.83500 0.13200 1.00000 0.05066
O20 0.55700 0.63000 0.21000 1.00000 0.01773
Wat1 0.36100 0.77300 0.35400 1.00000 0.01773
Wat2 0.34600 0.87400 0.49900 1.00000 0.01520
Wat3 0.63600 0.44200 0.29800 1.00000 0.06206
Wat4 0.62400 0.24200 0.15600 1.00000 0.06079
Wat5 0.15800 0.49100 0.37700 1.00000 0.01520
Wat6 0.21000 -0.06100 0.58400 1.00000 0.06586
Wat7 0.17900 0.72600 0.47200 1.00000 0.04813
Wat8 0.08400 0.11500 0.50500 1.00000 0.06966
Wat9 0.22500 0.38200 0.54600 1.00000 0.07092
Wat10 0.73600 0.73200 0.21600 1.00000 0.05066
Ca7 0.47600 0.14200 0.03100 0.17000 0.01140
Ca8 0.54500 0.07100 0.05100 0.08000 0.00887
_cod_database_code 9007594