#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000575.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_9000575
loop_
_publ_author_name
'Higgins, J. B.'
'Ribbe, P. H.'
_publ_section_title
;
 The structure of malayaite, CaSnOSiO4, a tin analog of titanite
 Note: sample is from Red-a-Ven mine, Meldon, Devonshire, England
;
_journal_name_full               'American Mineralogist'
_journal_page_first              801
_journal_page_last               806
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Ca O5 Si Sn0.95 Ti0.05'
_chemical_name_mineral           Malayaite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2yab'
_symmetry_space_group_name_H-M   'A 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.3
_cell_angle_gamma                90
_cell_length_a                   7.149
_cell_length_b                   8.906
_cell_length_c                   6.667
_cell_formula_units_Z            4
_cell_volume                     389.863
_database_code_amcsd             0000586
_exptl_crystal_density_diffrn    4.486
_cod_original_sg_symbol_H-M      'A 1 2/a 1'
_cod_original_formula_sum        'Ca (Sn.95 Ti.05) Si O5'
_cod_database_code               9000575
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2-y,1/2-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 0.02970 0.00321 0.00836 0.00000 -0.00306 0.00000
Sn 0.00459 0.00563 0.00703 -0.00059 0.00163 -0.00028
Ti 0.00459 0.00563 0.00703 -0.00059 0.00163 -0.00028
Si 0.00699 0.00080 0.00551 0.00000 0.00204 0.00000
O1 0.00612 0.00362 0.01425 0.00000 0.00509 0.00000
O2 0.00743 0.00964 0.00722 0.00207 0.00143 0.00111
O3 0.00852 0.00723 0.00874 0.00296 0.00530 -0.00055
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca 0.25000 0.91170 0.75000 1.00000
Sn 0.50000 0.75000 0.25000 0.95000
Ti 0.50000 0.75000 0.25000 0.05000
Si 0.75000 0.93350 0.75000 1.00000
O1 0.75000 0.83670 0.25000 1.00000
O2 0.91250 0.81710 0.92550 1.00000
O3 0.37240 0.96140 0.14140 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000586
