#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011168.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_9011168
loop_
_publ_author_name
'Catti, M.'
'Franchini-Angela M'
_publ_section_title
;
 Hydrogen bonding in the crystalline state. Structure of Mg3(NH4)2(HPO4)4*8H2O
 (hannayite), and crystal-chemical relationships with schertelite and struvite
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2842
_journal_page_last               2848
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'H28 Mg3 N2 O24 P4'
_chemical_name_mineral           Hannayite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.87
_cell_angle_beta                 96.97
_cell_angle_gamma                104.74
_cell_length_a                   10.728
_cell_length_b                   7.670
_cell_length_c                   6.702
_cell_volume                     521.225
_exptl_crystal_density_diffrn    2.029
_[local]_cod_chemical_formula_sum_orig 'N2 H28 Mg3 P4 O24'
_cod_database_code               9011168
_amcsd_database_code             AMCSD#0009470
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
N 0.02140 0.03002 0.02026 0.01013 0.00709 0.00671
Mg1 0.01076 0.01456 0.01115 0.00152 0.00228 0.00494
Mg2 0.01089 0.01102 0.00963 0.00228 0.00266 0.00228
P1 0.00772 0.01115 0.00937 0.00253 0.00190 0.00355
P2 0.00836 0.00836 0.00709 0.00152 0.00215 0.00215
O1 0.01254 0.02533 0.01621 0.00570 0.00583 0.00633
O2 0.01292 0.02026 0.01608 0.00215 0.00190 0.00811
O3 0.01558 0.02242 0.01444 0.00760 0.00583 0.00595
Oh4 0.01697 0.01444 0.02685 0.00253 0.00671 0.00152
Oh5 0.01228 0.02330 0.01038 0.00354 0.00317 0.00291
O6 0.01798 0.01355 0.01228 0.00177 0.00608 0.00443
O7 0.01824 0.01292 0.01989 0.00291 0.00431 0.00380
O8 0.01241 0.01887 0.01811 0.00481 0.00494 0.00469
Ow1 0.02761 0.02381 0.01672 0.01127 0.00494 0.00177
Ow2 0.01608 0.02875 0.02204 -0.00012 -0.00329 0.01317
Ow3 0.01647 0.01659 0.01963 0.00279 0.00367 0.00633
Ow4 0.01900 0.01495 0.01520 0.00646 0.00291 0.00190
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N 0.20940 0.52660 0.31440 ?
H11 0.14700 0.56900 0.34000 0.01773
H12 0.22600 0.46200 0.41700 0.01013
H13 0.18200 0.44700 0.19400 0.00760
H14 0.27800 0.62000 0.31300 0.03040
Mg1 0.00000 0.00000 0.00000 ?
Mg2 0.40280 0.24050 0.66220 ?
P1 0.12828 0.33408 0.75136 ?
P2 0.52884 0.69239 0.79383 ?
O1 -0.00670 0.29610 0.62750 ?
O2 0.12720 0.22820 0.92990 ?
O3 0.22920 0.30250 0.62060 ?
O-h4 0.17230 0.54550 0.85220 ?
O-h5 0.62330 0.77020 0.01070 ?
O6 0.59280 0.80570 0.64410 ?
O7 0.51840 0.49260 0.73770 ?
O8 0.40210 0.73630 0.83480 ?
Ow1 0.05500 -0.17700 0.77610 ?
Ow2 0.14760 -0.02900 0.20310 ?
Ow3 0.29910 -0.03890 0.62550 ?
Ow4 0.57370 0.16050 0.74950 ?
H1 0.24800 0.58700 0.84000 0.01267
H2 0.70500 0.77900 0.00500 0.01140
H3 0.02700 -0.22800 0.64400 0.00887
H4 0.09100 -0.25800 0.81600 0.02786
H5 0.22500 0.05300 0.26700 0.01140
H6 0.11900 -0.10400 0.28600 0.00253
H7 0.23100 -0.04900 0.67600 0.00887
H8 0.33900 -0.10700 0.68600 0.00760
H9 0.58900 0.18200 0.87600 0.00507
H10 0.57900 0.05700 0.71000 0.00253