#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/20/9002039.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_9002039
loop_
_publ_author_name
'Angel, R. J.'
'Kunz, M.'
'Miletich, R.'
'Woodland, A. B.'
'Koch, M.'
'Knoche, R. L.'
_publ_section_title
;Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
 titanites P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              282
_journal_page_last               287
_journal_volume                  84
_journal_year                    1999
_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             0002101
_diffrn_ambient_pressure         100
_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               9002039
_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_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 0002101
