#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012213.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_9012213
loop_
_publ_author_name
'Yang, H.'
'Sun, H. J.'
_publ_section_title
;
 Crystal structure of a new phosphate compound, Mg2KNa(PO4)2*14H2O
 Locality: synthetic
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2991
_journal_page_last               2997
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'H28 K Mg2 Na O22 P2'
_chemical_name_mineral           Hazenite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   25.1754
_cell_length_b                   6.9316
_cell_length_c                   11.2189
_cell_volume                     1957.763
_exptl_crystal_density_diffrn    1.876
_[local]_cod_chemical_formula_sum_orig 'K Na Mg2 P2 O22 H28'
_cod_database_code               9012213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
K 0.03080 0.05420 0.03530 0.00000 -0.00890 0.00000
Na 0.04060 0.02700 0.03550 0.00000 0.00730 0.00000
Mg1 0.01540 0.01360 0.01590 0.00000 0.00070 0.00000
Mg2 0.01610 0.01840 0.01500 0.00000 0.00060 0.00000
P1 0.01550 0.01590 0.01300 0.00000 -0.00060 0.00000
P2 0.01560 0.01280 0.01490 0.00000 0.00130 0.00000
O1 0.03180 0.02720 0.01640 0.00000 -0.00270 0.00000
O2 0.02200 0.02840 0.02430 0.00000 0.00140 0.00000
O3 0.02340 0.01990 0.02580 0.00070 -0.00170 0.00070
O4 0.02000 0.02660 0.03410 0.00000 -0.00220 0.00000
O5 0.03000 0.02260 0.01830 0.00000 0.00060 0.00000
O6 0.02740 0.01840 0.02260 -0.00120 0.00380 0.00120
Ow1 0.03120 0.02270 0.04090 0.00000 0.01540 0.00000
Ow2 0.04800 0.01690 0.04800 0.00000 0.02970 0.00000
Ow3 0.03530 0.02380 0.02080 -0.00820 -0.00130 0.00180
Ow4 0.02080 0.02270 0.03430 -0.00010 0.00020 -0.00560
Ow5 0.02240 0.03000 0.04000 0.00130 0.00350 -0.01150
Ow6 0.03160 0.02850 0.02200 0.00540 0.00290 0.00030
Ow7 0.02503 0.02200 0.04780 0.00000 -0.01190 0.00000
Ow8 0.01990 0.07430 0.02850 0.00000 -0.00180 0.00000
Ow9 0.03140 0.04350 0.03190 -0.00170 -0.00320 0.00840
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.22140 0.75000 0.50220 0.04010
Na 0.00030 0.75000 0.92600 0.03440
Mg1 0.95420 0.75000 0.63870 0.01500
Mg2 0.22360 0.75000 0.83680 0.01650
P1 0.12810 0.25000 0.72220 0.01480
P2 0.12730 0.75000 0.22050 0.01440
O1 0.13600 0.25000 0.85840 0.02510
O2 0.18290 0.25000 0.66100 0.02490
O3 0.09740 0.43190 0.68590 0.02300
O4 0.06760 0.75000 0.19480 0.02690
O5 0.13820 0.75000 0.35490 0.02360
O6 0.15210 0.93130 0.16360 0.02280
Ow1 0.00960 0.75000 0.50650 0.03160
Ow2 0.89400 0.75000 0.76110 0.03770
Ow3 0.91600 0.53480 0.54430 0.02660
Ow4 0.99470 0.95820 0.73740 0.02590
Ow5 0.24940 0.53580 0.72320 0.03080
Ow6 0.19660 0.96640 0.94920 0.02740
Ow7 0.15510 0.75000 0.73110 0.03160
Ow8 0.29730 0.75000 0.92590 0.04090
Ow9 0.05970 0.00980 0.98260 0.03560
H11 0.03000 0.83700 0.48500 0.04000
H21 0.88000 0.85400 0.79200 0.04000
H31 0.89300 0.44800 0.57500 0.04000
H32 0.90600 0.55000 0.46500 0.04000
H41 0.97400 0.05400 0.75700 0.04000
H42 0.02900 0.99800 0.72800 0.04000
H51 0.22800 0.43700 0.70800 0.04000
H52 0.28100 0.49400 0.71400 0.04000
H61 0.17900 0.93800 0.02000 0.04000
H62 0.17800 0.05300 0.92000 0.04000
H71 0.13400 0.84900 0.72100 0.04000
H81 0.32400 0.75000 0.90000 0.04000
H82 0.30300 0.75000 0.01200 0.04000
H91 0.08200 0.06700 0.94500 0.04000
H92 0.07800 0.95700 0.03600 0.04000