#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007511.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_9007511
loop_
_publ_author_name
'Ferraris G'
'Chiari G'
_publ_section_title
;
 The crystal structure of CaHAsO4 (weilite)
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              403
_journal_page_last               409
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'Ca2 As2 O8 H3'
_chemical_name_mineral           Weilite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.43
_cell_angle_beta                 103.55
_cell_angle_gamma                87.75
_cell_length_a                   7.0591
_cell_length_b                   6.8906
_cell_length_c                   7.2006
_cell_volume                     337.625
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
Ca1 0.30240 0.43230 0.27960 1.00000
Ca2 0.17240 0.83390 0.66060 1.00000
As1 0.20480 0.37760 0.72430 1.00000
As2 0.29780 0.94140 0.20870 1.00000
O2 0.35650 0.49760 0.62740 1.00000
O3 0.13610 0.16560 0.58930 1.00000
O4 0.02350 0.53840 0.74100 1.00000
O5 0.33660 0.82600 0.00030 1.00000
O6 0.46500 0.11320 0.30360 0.50000
O-H6 0.46500 0.11320 0.30360 0.50000
O7 0.08190 0.06510 0.16010 0.50000
O-H7 0.08190 0.06510 0.16010 0.50000
O8 0.28780 0.77570 0.35370 1.00000
O-H1 0.32190 0.33630 0.95310 1.00000
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 0.00980 0.01653 0.00647 0.00233 -0.00531 0.00365
Ca2 0.01172 0.00849 0.00889 -0.00237 -0.00666 0.00442
As1 0.00318 0.00425 0.00300 -0.00119 -0.00290 0.00156
As2 0.00735 0.00974 0.00415 0.00100 -0.00410 0.00289
O2 0.01976 0.01241 0.00469 -0.01000 -0.00405 0.00671
O3 0.01735 0.01077 0.00874 -0.00811 -0.00507 -0.00025
O4 0.00924 0.01317 0.01469 0.00443 -0.00253 0.00013
O5 0.00583 0.01634 0.01343 0.00000 -0.00722 -0.00241
O6 0.01836 0.02318 0.00557 -0.00899 -0.00342 -0.00215
OH6 0.01836 0.02318 0.00557 -0.00899 -0.00342 -0.00215
O7 0.00988 0.02267 0.01735 0.00583 -0.00317 0.01013
OH7 0.00988 0.02267 0.01735 0.00583 -0.00317 0.01013
O8 0.03014 0.01089 0.01153 0.00823 0.00000 0.00962
OH1 0.02001 0.01115 0.00963 0.00139 0.00253 0.00621