#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:30:59 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012754.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_9012754
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 = 25 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                   5.4142
_cell_length_b                   9.1659
_cell_length_c                   6.4309
_cell_volume                     319.140
_database_code_amcsd             0013162
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.104
_cod_database_code               9012754
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 0.02732 0.02596 0.03771 0.00000 0.00000 0.00149
N 0.02732 0.03022 0.02326 0.00000 0.00000 0.00030
O1 0.04054 0.02809 0.05217 0.00000 0.00000 -0.00717
O2 0.02569 0.04128 0.04945 0.00478 -0.00476 0.00478
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.25000 0.41660 0.75680
N 0.25000 0.75480 -0.08480
O1 0.25000 0.89020 -0.08930
O2 0.44920 0.68660 -0.08490
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000268
2 AMCSD 0013162
