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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001989.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_9001989
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 = 5.2 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1176
_journal_page_last               1181
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum            '(Mg.786 Mn.214) Si O3'
_chemical_name_mineral           Kanoite
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.050
_cell_angle_gamma                90
_cell_length_a                   9.4199
_cell_length_b                   8.7830
_cell_length_c                   5.0201
_cell_volume                     404.611
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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 0.00000 0.90640 0.25000 0.83600 0.01381
Mn1 0.00000 0.90640 0.25000 0.16400 0.01381
Mn2 0.00000 0.28120 0.25000 0.26400 0.01077
Mg2 0.00000 0.28120 0.25000 0.73600 0.01077
Si 0.29450 0.09100 0.21870 1.00000 0.01102
O1 0.12250 0.08810 0.14090 1.00000 0.01279
O2 0.37580 0.24270 0.36150 1.00000 0.01229
O3 0.34880 0.05140 0.93390 1.00000 0.01456