#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010978.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_9010978
loop_
_publ_author_name
'Frazer, B. C.'
'Pepinsky, R.'
_publ_section_title
;
 X-ray analysis of the ferroelectric transition in KH2PO4
 Sample: at T = 126 K
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              273
_journal_page_last               285
_journal_paper_doi               10.1107/S0365110X53000776
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'H0.788 K O4 P'
_chemical_name_mineral           Archerite
_symmetry_space_group_name_H-M   'F -4 d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.48
_cell_length_b                   10.48
_cell_length_c                   6.90
_cell_volume                     757.830
_diffrn_ambient_temperature      126
_cod_data_source_file            08465.cif
_cod_data_source_block           global
_cod_original_formula_sum        'K P O4 H.788'
_cod_database_code               9010978
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+y,1/4+x,3/4-z
1/4+y,3/4+x,1/4-z
3/4+y,1/4+x,1/4-z
3/4+y,3/4+x,3/4-z
1/4-x,1/4+y,3/4+z
1/4-x,3/4+y,1/4+z
3/4-x,1/4+y,1/4+z
3/4-x,3/4+y,3/4+z
1/4-y,1/4-x,3/4-z
1/4-y,3/4-x,1/4-z
3/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+x,1/4-y,3/4+z
1/4+x,3/4-y,1/4+z
3/4+x,1/4-y,1/4+z
3/4+x,3/4-y,3/4+z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
+y,-x,-z
+y,1/2-x,1/2-z
1/2-x,-y,1/2+z
1/2-x,1/2-y,+z
-x,-y,+z
-x,1/2-y,1/2+z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-y,x,-z
-y,1/2+x,1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.00000 0.50000 1.00000 0.00595 K 0
P 0.00000 0.00000 0.00000 1.00000 0.00507 P 0
O 0.11800 0.03300 0.13200 0.50000 0.00608 O 0
O-H 0.11800 0.03300 0.13200 0.50000 0.00608 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:26+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
_cod_duplicate_entry 9007431
