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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007941.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_9007941
loop_
_publ_author_name
'Ouarsal, R.'
'Tahiri, A. A.'
'Lachkar, M.'
'Dusek, M.'
'Fejfarova, K.'
'El Bali, B.'
_publ_section_title
;
 Sodium magnesium tris(dihydrogenphosphite) monohydrate, NaMg(H2PO3)3*H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i33
_journal_page_last               i35
_journal_paper_doi               10.1107/S1600536803002757
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     NaMg(H2PO3)3*H2O
_chemical_formula_sum            'H8 Mg Na O10 P3'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.8060
_cell_length_b                   9.078
_cell_length_c                   14.811
_cell_formula_units_Z            8
_cell_volume                     1990.730
_database_code_amcsd             0010399
_exptl_crystal_density_diffrn    2.057
_cod_original_formula_sum        'Na Mg P3 O10 H8'
_cod_database_code               9007941
_amcsd_formula_title             NaMg(H2PO3)3*H2O
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.93245 0.06142 0.15732 0.02640
Mg1 0.95397 0.44768 0.16036 0.01237
P1 0.88097 0.73759 0.27655 0.01290
P2 0.73601 -0.03858 0.03132 0.01396
P3 0.99216 0.27043 -0.03020 0.01409
O1 0.83022 0.01936 0.04050 0.02190
O2 0.67081 0.01163 0.10360 0.02060
O3 0.93078 0.88124 0.27105 0.01710
O4 0.97033 0.40461 -0.08581 0.01940
O5 0.80042 0.74139 0.20597 0.02430
O6 0.97054 0.27935 0.06863 0.01910
O7 0.88190 0.28770 0.23950 0.02110
O8 0.93482 0.59990 0.26106 0.01730
O9 0.70170 0.00470 -0.06526 0.03150
O10 0.94366 0.13220 -0.07248 0.03390
H1 0.83200 0.28900 0.23500 0.04700
H2 0.73660 -0.17700 0.02790 0.02000
H3 0.84110 0.72600 0.35150 0.01400
H4 0.91200 0.09300 -0.03900 0.06700
H5 0.65100 -0.00700 -0.07400 0.05100
H6 0.07730 0.24400 -0.03950 0.01900
H7 0.89500 0.30000 0.29600 0.04100
H8 0.80700 0.66000 0.17100 0.05200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010399
