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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006652.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_9006652
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 = 450 K
;
_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
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.34
_cell_angle_gamma                90
_cell_length_a                   7.160
_cell_length_b                   8.897
_cell_length_c                   6.672
_cell_volume                     390.244
_diffrn_ambient_temperature      450
_exptl_crystal_density_diffrn    4.542
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_7777'
_[local]_cod_chemical_formula_sum_orig 'Ca Sn Si O5'
_cod_database_code               9006652
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 0.66280 0.50000 0.02550
Sn 0.50000 0.50000 0.00000 0.00620
Si 0.75000 0.68160 0.50000 0.00700
O1 0.75000 0.58660 0.00000 0.01130
O2 0.91270 0.56823 0.67540 0.01180
O3 0.37190 0.71209 0.89030 0.01040
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 0.04588 0.00760 0.01068 0.00000 -0.00181 0.00000
Sn 0.00532 0.00726 0.00596 -0.00028 0.00202 0.00005
Si 0.00674 0.00801 0.00585 0.00000 0.00194 0.00000
O1 0.00684 0.00910 0.02010 0.00000 0.00749 0.00000
O2 0.01394 0.01193 0.00786 0.00376 0.00263 0.00227
O3 0.01325 0.00906 0.01043 0.00342 0.00636 0.00118