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#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006653.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_9006653
loop_
_publ_author_name
'Zhang M'
'Meyer H W'
'Groat L A'
'Bismayer U'
'Salje E K H'
'Adiwidjaja G'
_publ_section_title
;
 An infrared spectroscopic and single-crystal X-ray study
 of malayaite, CaSnSiO5
 Sample: T = 550 K
 Note: U33 for O1 has been altered by personal communication with authors, Dec 2003
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              546
_journal_page_last               553
_journal_volume                  26
_journal_year                    1999
_chemical_formula_sum            'Ca O5 Si Sn'
_chemical_name_mineral           Malayaite
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.39
_cell_angle_gamma                90
_cell_length_a                   7.166
_cell_length_b                   8.903
_cell_length_c                   6.678
_cell_volume                     391.038
_diffrn_ambient_temperature      550
_[local]_cod_chemical_formula_sum_orig 'Ca Sn Si O5'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.25000 0.66304 0.50000 0.03030
Sn 0.50000 0.50000 0.00000 0.00810
Si 0.75000 0.68153 0.50000 0.00850
O1 0.75000 0.58610 0.00000 0.01430
O2 0.91220 0.56820 0.67520 0.01500
O3 0.37160 0.71211 0.89060 0.01340
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
Ca 0.05306 0.00964 0.01404 0.00000 -0.00152 0.00000
Sn 0.00679 0.00896 0.00781 -0.00039 0.00271 0.00000
Si 0.00834 0.00920 0.00731 0.00000 0.00268 0.00000
O1 0.00912 0.01030 0.02477 0.00000 0.00877 0.00000
O2 0.01686 0.01533 0.00975 0.00502 0.00278 0.00244
O3 0.01688 0.01137 0.01309 0.00457 0.00771 0.00123