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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012755.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_9012755
loop_
_publ_author_name
'Nimmo, J. K.'
'Lucas, B. W.'
_publ_section_title
;
 A neutron diffraction determination of the crystal structure of
 alpha-phase potassium nitrate at 25 C and 100 C
 Sample: T = 100 C
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              201
_journal_page_last               211
_journal_paper_doi               10.1088/0022-3719/6/2/001
_journal_volume                  6
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'K N O3'
_chemical_name_mineral           Niter
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4230
_cell_length_b                   9.1827
_cell_length_c                   6.5189
_cell_formula_units_Z            4
_cell_volume                     324.627
_database_code_amcsd             0013163
_diffrn_ambient_temperature      373.15
_exptl_crystal_density_diffrn    2.069
_cod_database_code               9012755
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-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 0.02354 0.04315 0.05124 0.00000 0.00000 -0.02699
N 0.03814 0.03546 0.03897 0.00000 0.00000 0.00546
O1 0.06332 0.03845 0.05554 0.00000 0.00000 0.00334
O2 0.03680 0.04955 0.07148 0.00429 -0.00860 -0.00212
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.25000 0.41550 0.76460
N 0.25000 0.75390 -0.08290
O1 0.25000 0.88900 -0.09000
O2 0.44420 0.68490 -0.08350
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013163
