#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/80/9008007.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_9008007
loop_
_publ_author_name
'El Bali, B.'
'Tahiri, A. A.'
'Lachkar, M.'
'Arriortua, M. I.'
'Urtiaga, M. K.'
_publ_section_title
;
 Potassium magnesium hydrogendiphosphate dihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i275
_journal_page_last               i277
_journal_paper_doi               10.1107/S1600536805036731
_journal_volume                  61
_journal_year                    2005
_chemical_formula_structural     KMg(HP2O7)*2H2O
_chemical_formula_sum            'H5 K Mg O9 P2'
_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                   15.5203
_cell_length_b                   7.7786
_cell_length_c                   6.4822
_cell_formula_units_Z            4
_cell_volume                     782.571
_exptl_crystal_density_diffrn    2.329
_cod_original_formula_sum        'K Mg P2 O9 H5'
_cod_database_code               9008007
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K1 0.96413 0.25000 -0.12003 1.00000 0.02210
Mg1 0.69513 0.25000 0.56069 1.00000 0.01128
P 0.86405 0.06195 0.36157 1.00000 0.01036
O4 0.77213 0.06553 0.43220 1.00000 0.01510
O1 0.88901 0.25000 0.27440 1.00000 0.01430
O5W 0.89127 -0.25000 0.81120 1.00000 0.01980
H5W 0.89450 -0.34400 0.70800 1.00000 0.04500
O6W 0.71889 -0.25000 0.32200 1.00000 0.01830
H6W 0.73650 -0.14700 0.39100 1.00000 0.04500
O2 0.92483 0.03029 0.54646 1.00000 0.01680
H2 0.97700 -0.01600 0.51600 0.50000 0.04500
O3 0.88318 -0.05737 0.18544 1.00000 0.01560
_cod_duplicate_entry 2207681
