#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007573.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_9007573
loop_
_publ_author_name
'Ferraris, G.'
'Franchini-Angela M'
_publ_section_title
;Hydrogen bonding in the crystalline state. Refinement of the crystal
 structure of MgNH4AsO4*6(H2O), arsenstruvite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              859
_journal_page_last               863
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'As H16 Mg N O10'
_chemical_name_mineral           Arsenstruvite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.054
_cell_length_b                   6.205
_cell_length_c                   11.368
_cell_volume                     497.578
_exptl_crystal_density_diffrn    1.931
_[local]_cod_chemical_formula_sum_orig 'As Mg O10 N H16'
_cod_database_code               9007573
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-y,1/2+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
As 0.01520 0.01278 0.01427 0.00000 0.00000 -0.00036
Mg 0.01621 0.01582 0.01696 0.00000 0.00000 -0.00036
O1 0.03204 0.02963 0.01617 0.00000 0.00000 -0.00111
O2 0.02308 0.01418 0.02331 0.00000 0.00000 0.00304
O3 0.02001 0.02343 0.02331 -0.00215 -0.00049 -0.00493
OW1 0.06219 0.02304 0.02147 0.00000 0.00000 0.00543
OW1 0.01672 0.03622 0.06023 0.00000 0.00000 0.02809
OW3 0.02913 0.03546 0.01938 0.00683 -0.00097 -0.00504
OW4 0.03166 0.02354 0.02835 0.00062 -0.02328 -0.00708
N 0.04699 0.03482 0.02671 0.00000 0.00000 0.00747
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
As 0.00000 -0.00588 -0.00050 1.00000 ?
Mg 0.00000 0.37330 0.37170 1.00000 ?
O1 0.00000 -0.02360 -0.14900 1.00000 ?
O2 0.00000 -0.25630 0.05740 1.00000 ?
O3 0.19720 0.12340 0.04440 1.00000 ?
OW1 0.00000 0.67620 0.28890 1.00000 ?
OW1 0.00000 0.07570 0.45970 1.00000 ?
OW3 0.21650 0.26630 0.26250 1.00000 ?
OW4 0.20620 0.47890 0.48630 1.00000 ?
N 0.00000 0.36940 0.73120 1.00000 ?
H1 0.00000 0.27000 0.77100 1.00000 0.01267
H2 0.00000 0.68400 0.20400 1.00000 0.01646
H3 0.00000 0.79900 0.31800 1.00000 0.03546
H4 0.11500 0.02300 0.48500 1.00000 0.02660
H5 0.17800 0.18700 0.21300 1.00000 0.06079
H6 0.23600 0.63700 0.50600 1.00000 0.08612
H7 0.29400 0.20000 0.30200 1.00000 0.00633
H8 0.31500 0.38000 0.52900 1.00000 0.02786
H9 0.08000 0.35000 0.68100 0.75000 0.06333
H10 0.08500 0.45000 0.74000 0.75000 0.06839