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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2020164
loop_
_publ_author_name
'Kratochvil, B.'
'Podlahova, J.'
'Hasek, J.'
_publ_section_title
;
 Structure of Potassium Dihydrogenphosphite, K H2 P O3
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              326
_journal_page_last               328
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'H2 K O3 P'
_chemical_name_systematic        'K H2 P O3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.98
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.341
_cell_length_b                   8.579
_cell_length_c                   11.975
_cell_volume                     737.741
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Kratochvil_ACSCEE_1983_172.cif
_cod_data_source_block           H2K1O3P1
_cod_original_cell_volume        737.7412
_cod_original_formula_sum        'H2 K1 O3 P1'
_cod_database_code               2020164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H4 H+1 -0.026 0.0413 0.046 1 0.0
O2 O-2 0.4477 -0.011 0.3488 1 0.0
O6 O-2 0.0639 0.1866 0.6093 1 0.0
O4 O-2 -0.1986 0.3542 0.5251 1 0.0
K2 K+1 0.39504 0.23184 0.48863 1 0.0
H1 H+1 0.0614 0.013 0.0246 1 0.0
H3 H+1 0.076 -0.015 0.03 1 0.0
H2 H+1 -0.0189 0.0098 0.0479 1 0.0
K1 K+1 0.05027 0.0194 0.22951 1 0.0
O5 O-2 0.0011 0.2387 0.3949 1 0.0
P2 P+3 -0.0731 0.21473 0.50004 1 0.0
P1 P+3 0.5223 0.0113 0.24356 1 0.0
O3 O-2 0.3827 0.0217 0.1325 1 0.0
O1 O-2 0.6643 -0.1212 0.2278 1 0.0
