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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001988.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_9001988
loop_
_publ_author_name
'Arlt, T.'
'Angel, R. J.'
'Miletich, R.'
'Armbruster, T.'
'Peters, T.'
_publ_section_title
;
 High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
 Influence of cation size and electronic structure
 Sample at P = 0.0 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1176
_journal_page_last               1181
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum            'Mg0.578 Mn0.422 O3 Si'
_chemical_name_mineral           Kanoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.74
_cell_angle_gamma                90
_cell_length_a                   9.7196
_cell_length_b                   8.9172
_cell_length_c                   5.2465
_cell_volume                     430.616
_database_code_amcsd             0002049
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.496
_cod_original_formula_sum        '(Mg.578 Mn.422) Si O3'
_cod_database_code               9001988
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-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
Mg1 0.25065 0.65370 0.22790 0.90000 0.00735
Mn1 0.25065 0.65370 0.22790 0.10000 0.00735
Mn2 0.25487 0.02031 0.22690 0.74400 0.01039
Mg2 0.25487 0.02031 0.22690 0.25600 0.01039
SiA 0.04220 0.34061 0.28060 1.00000 0.00798
SiB 0.54959 0.83774 0.23580 1.00000 0.00811
O1A 0.86710 0.33780 0.17250 1.00000 0.00975
O1B 0.37410 0.83820 0.13120 1.00000 0.01039
O2A 0.11880 0.50060 0.32370 1.00000 0.01153
O2B 0.62810 0.98810 0.37150 1.00000 0.01216
O3A 0.10420 0.26770 0.58750 1.00000 0.01127
O3B 0.60470 0.70660 0.47510 1.00000 0.01115