#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/53/9015379.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_9015379
loop_
_publ_author_name
'Ono, Y.'
'Yamada, N.'
'Hikita, T.'
_publ_section_title
;
 Structure refinements of the mixed crystal K0.78(NH4)0.22H2PO4
 in the temperature range from 20 K to 250K
 Note: T = 20 K
;
_journal_name_full               'Journal of the Physical Society of Japan'
_journal_page_first              2673
_journal_page_last               2677
_journal_paper_doi               10.1143/JPSJ.60.2673
_journal_volume                  60
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H0.88 K0.78 N0.22 O4 P'
_chemical_name_mineral           Archerite
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.4398
_cell_length_b                   7.4398
_cell_length_c                   7.0454
_cell_formula_units_Z            4
_cell_volume                     389.967
_database_code_amcsd             0019080
_exptl_crystal_density_diffrn    2.205
_cod_original_formula_sum        'K.78 N.22 H.88 P O4'
_cod_database_code               9015379
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.00500 0.00500 0.01100 0.00000 0.00000 0.00000
N-NH4 0.00500 0.00500 0.01100 0.00000 0.00000 0.00000
H-NH4 0.00500 0.00500 0.01100 0.00000 0.00000 0.00000
P 0.00400 0.00400 0.02500 0.00000 0.00000 0.00000
O 0.00400 0.00400 0.02000 -0.00400 0.00200 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.00000 0.50000 0.78000
N-NH4 0.00000 0.00000 0.50000 0.22000
H-NH4 0.00000 0.00000 0.50000 0.88000
P 0.00000 0.00000 0.00000 1.00000
O 0.15300 0.08600 0.12700 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019080
