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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015771.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_9015771
loop_
_publ_author_name
'Zhao, J.'
'Ross, N. L.'
'Angel, R. J.'
_publ_section_title
;
 Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from
 single-crystal X-ray diffraction
 Note: P = 2.61 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              299
_journal_page_last               305
_journal_paper_doi               10.1007/s00269-004-0391-1
_journal_volume                  31
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O3 Sn'
_chemical_name_mineral           Megawite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4824
_cell_length_b                   5.6384
_cell_length_c                   7.8387
_cell_volume                     242.310
_database_code_amcsd             0018608
_exptl_crystal_density_diffrn    5.668
_cod_original_formula_sum        'Ca Sn O3'
_cod_database_code               9015771
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-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
Ca 0.00655 0.00644 0.00707 0.00045 0.00000 0.00000
Sn 0.00362 0.00417 0.00308 0.00005 0.00002 0.00011
O1 0.00944 0.00709 0.00187 0.00047 0.00000 0.00000
O2 0.00761 0.00548 0.00809 -0.00313 0.00022 -0.00157
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca -0.01290 0.05150 0.25000 0.00665
Sn 0.00000 0.50000 0.50000 0.00363
O1 0.10040 0.46330 0.25000 0.00621
O2 0.69770 0.29830 0.05260 0.00722