#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/18/9001874.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_9001874
loop_
_publ_author_name
'Angel, R. J.'
_publ_section_title
;Transformation of fivefold-coordinated silicon to octahedral silicon in
 calcium silicate, CaSi2O5
;
_journal_name_full               'American Mineralogist'
_journal_page_first              836
_journal_page_last               839
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'Ca O5 Si2'
_chemical_name_mineral           Titanite
_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                 113.175
_cell_angle_gamma                90
_cell_length_a                   6.5430
_cell_length_b                   8.3918
_cell_length_c                   6.3416
_cell_formula_units_Z            4
_cell_volume                     320.104
_database_code_amcsd             0001930
_exptl_crystal_density_diffrn    3.657
_cod_original_sg_symbol_H-M      'A 1 2/a 1'
_cod_original_formula_sum        'Ca Si2 O5'
_cod_database_code               9001874
_amcsd_formula_title             CaSi2O5
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 0.01540 0.00928 0.01343 0.00000 0.00195 0.00000
SiVI 0.01100 0.00892 0.01240 0.00000 0.00302 0.00025
SiIV 0.01100 0.00928 0.01050 0.01560 0.00000 0.00347
O1 0.00953 0.01035 0.01601 0.00000 0.00391 0.00000
O2 0.01466 0.01142 0.01360 0.00051 0.00320 -0.00025
O3 0.01283 0.01035 0.01068 0.00026 0.00213 -0.00050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.25000 0.42059 0.25000
SiVI 0.50000 0.25000 0.75000
SiIV 0.75000 0.43657 0.25000
O1 0.75000 0.30900 0.75000
O2 0.91420 0.31780 0.44770
O3 0.39580 0.45000 0.65310
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001930
