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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/9/00/79/9007950.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_9007950
loop_
_publ_author_name
'Tahiri, A. A.'
'Ouarsal, R.'
'Lachkar, M.'
'Zavalij, P. Y.'
'El Bali, B.'
_publ_section_title
;Dipotassium manganese(II) bis(dihydrogendiphosphate) dihydrate,
 K2Mn(H2P2O7)2*2H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i68
_journal_page_last               i69
_journal_paper_doi               10.1107/S1600536803007189
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     K2Mn(H2P2O7)2*2H2O
_chemical_formula_sum            'H8 K2 Mn O16 P4'
_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                   9.7613
_cell_length_b                   11.1627
_cell_length_c                   13.3949
_cell_formula_units_Z            4
_cell_volume                     1459.541
_exptl_crystal_density_diffrn    2.371
_cod_original_formula_sum        'K2 Mn O16 H8 P4'
_cod_database_code               9007950
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_U_iso_or_equiv
K1 0.05769 0.75000 0.59987 0.03900
K2 0.74566 0.75000 0.36729 0.03390
Mn1 0.33051 0.25000 0.36103 0.01938
O1W 0.48370 0.25000 0.48060 0.02770
H1W 0.53000 0.19300 0.48700 0.04700
O2W 0.19150 0.25000 0.22730 0.03330
H2W 0.14900 0.19100 0.21900 0.04300
P1 0.43974 0.51850 0.27879 0.01861
P2 0.24339 0.51768 0.44285 0.01899
O1 0.21420 0.38573 0.43567 0.02510
O2 0.11220 0.59350 0.45127 0.02410
H2 0.05800 0.58200 0.41200 0.03000
O3 0.33900 0.55569 0.52372 0.02780
O4 0.30610 0.56086 0.33763 0.02360
O5 0.56360 0.57000 0.33626 0.02950
H5 0.59500 0.52300 0.38400 0.04100
O6 0.42960 0.57680 0.17940 0.02830
O7 0.44528 0.38401 0.28054 0.02240
_cod_duplicate_entry 2201771
