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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001988
_chemical_name 'Kanoite'
loop_
_publ_author_name
'Arlt T'
'Angel R J'
'Miletich R'
'Armbruster T'
'Peters T'
_journal_name_full "American Mineralogist"
_journal_volume 83
_journal_year 1998
_journal_page_first 1176
_journal_page_last 1181
_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
;
_chemical_formula_sum '(Mg.578 Mn.422) Si O3'
_cell_length_a 9.7196
_cell_length_b 8.9172
_cell_length_c 5.2465
_cell_angle_alpha 90
_cell_angle_beta 108.74
_cell_angle_gamma 90
_cell_volume 430.616
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_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_Uiso_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