/usr/share/avogadro/crystals/other/(NH4)MgPO4-6(H2O)-Struvite.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9007674.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_9007674
loop_
_publ_author_name
'Ferraris, G.'
'Fuess, H.'
'Joswig, W.'
_publ_section_title
;
Neutron diffraction study of MgNH4PO4*6H2O (struvite)
and survey of water molecules donating short hydrogen bonds
;
_journal_name_full 'Acta Crystallographica, Section B'
_journal_page_first 253
_journal_page_last 258
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'H16 Mg N O10 P'
_chemical_name_mineral Struvite
_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 6.955
_cell_length_b 6.142
_cell_length_c 11.218
_cell_volume 479.206
_exptl_crystal_density_diffrn 1.701
_[local]_cod_chemical_formula_sum_orig 'Mg N H16 P O10'
_cod_database_code 9007674
_amcsd_database_code AMCSD#0009609
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.00000 0.37660 0.37410 0.01621
N 0.00000 0.36570 0.73510 0.03293
HN1 0.00000 0.21860 0.78320 0.04179
HN2 0.00000 0.33110 0.64730 0.07802
HN3 0.11480 0.45570 0.75350 0.06497
P 0.00000 -0.00690 0.00190 0.01381
O1 0.00000 -0.02360 -0.13510 0.02115
O2 0.00000 -0.23820 0.05580 0.02153
O3 0.18230 0.11390 0.04360 0.01874
OW1 0.00000 0.68290 0.28780 0.03369
OW2 0.00000 0.07680 0.46640 0.03812
OW3 0.21790 0.26180 0.26430 0.02432
OW4 0.21150 0.48520 0.48740 0.03040
H11 0.00000 0.71920 0.20170 0.03559
H12 0.00000 0.81740 0.32990 0.05117
H21 0.11570 0.00700 0.49990 0.03179
H31 0.19890 0.20070 0.18240 0.03116
H32 0.31690 0.17020 0.30200 0.03318
H41 0.32000 0.39040 0.51200 0.03331
H42 0.25110 0.63540 0.50270 0.03394
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