#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015404.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_9015404
loop_
_publ_author_name
'Vegas, A.'
'Vallet-Regi, M.'
'Gonzalez-Calbet, J. M.'
'Alario-Franco, M. A.'
_publ_section_title
;
 The ASnO3 (A = Ca, Sr) perovskites
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              167
_journal_page_last               172
_journal_paper_doi               10.1107/S0108768186098403
_journal_volume                  42
_journal_year                    1986
_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                   5.532
_cell_length_b                   5.681
_cell_length_c                   7.906
_cell_formula_units_Z            4
_cell_volume                     248.464
_database_code_amcsd             0018625
_exptl_crystal_density_diffrn    5.528
_cod_original_formula_sum        'Ca Sn O3'
_cod_database_code               9015404
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca -0.01310 0.05090 0.25000 0.00750
Sn 0.00000 0.50000 0.00000 0.00350
O1 0.09940 0.46150 0.25000 0.00700
O2 0.69920 0.29810 0.05140 0.00700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018625
