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#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/96/9009640.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_9009640
loop_
_publ_author_name
'Idemoto, Y.'
'Richardson, J. W.'
'Koura, N.'
'Kohara, S.'
'Loong, C. K.'
_publ_section_title
;
 Crystal structure of (LixK1-x)2CO3 (x = 0,0.43,0.5,0.62,1)
 by neutron powder diffraction analysis
 Sample: contains natural Li
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              363
_journal_page_last               376
_journal_paper_doi               10.1016/S0022-3697(97)00209-6
_journal_volume                  59
_journal_year                    1998
_chemical_formula_structural     (Li.5K.5)2CO3
_chemical_formula_sum            'C K Li O3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 127.418
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.22806
_cell_length_b                   7.08181
_cell_length_c                   7.59999
_cell_volume                     308.974
_database_code_amcsd             0013245
_exptl_crystal_density_diffrn    2.280
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_formula_sum        'Li K C O3'
_cod_database_code               9009640
_amcsd_formula_title             (Li.5K.5)2CO3
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,1/2+y,1/2-z
4 -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
Li 0.01750 0.04040 0.02380 0.01870 0.01640 0.01570
K 0.00970 0.01710 0.02800 -0.00220 0.01210 0.00100
C 0.00740 0.00560 0.00990 -0.00630 0.00690 -0.01060
O1 0.01520 0.00820 0.01430 0.00060 0.01140 0.00770
O2 0.01120 0.01100 0.02180 -0.00600 0.01200 -0.00530
O3 0.01150 0.02160 0.02910 -0.00560 0.01640 -0.11600
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li 0.40330 0.07230 0.10220
K -0.17210 0.35300 0.16830
C 0.29400 0.33300 0.21210
O1 0.74410 -0.02320 0.21010
O2 0.16060 0.18940 0.13130
O3 0.47860 0.33310 0.22030
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013245
