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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001736.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_9001736
loop_
_publ_author_name
'Groat, L. A.'
'Kek, S.'
'Bismayer, U.'
'Schmidt, C.'
'Krane, H. G.'
'Meyer, H.'
'Nistor, L.'
'Van Tendeloo, G.'
_publ_section_title
;
 A synchrotron radiation, HRTEM, X-ray powder diffraction, and Raman
 spectroscopic study of malayaite, CaSnSiO5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              595
_journal_page_last               602
_journal_volume                  81
_journal_year                    1996
_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                 113.342
_cell_angle_gamma                90
_cell_length_a                   7.1535
_cell_length_b                   8.8933
_cell_length_c                   6.6674
_cell_formula_units_Z            4
_cell_volume                     389.453
_database_code_amcsd             0001792
_exptl_crystal_density_diffrn    4.552
_cod_original_formula_sum        'Si Sn Ca O5'
_cod_database_code               9001736
loop_
_space_group_symop_operation_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_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
Si 0.00409 0.00420 0.00476 0.00000 0.00151 0.00000
Sn 0.00362 0.00417 0.00494 -0.00018 0.00143 0.00004
Ca 0.03240 0.00486 0.00753 0.00000 -0.00129 0.00000
O1 0.00540 0.00570 0.01340 0.00000 0.00470 0.00000
O2 0.00956 0.00797 0.00561 0.00298 0.00154 0.00154
O3 0.00910 0.00600 0.00758 0.00252 0.00414 0.00072
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.75000 0.68196 0.50000
Sn 0.50000 0.50000 0.00000
Ca 0.25000 0.66262 0.50000
O1 0.75000 0.58681 0.00000
O2 0.91140 0.56776 0.67552
O3 0.37224 0.71195 0.89032
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001792
