#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/65/9006568.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_9006568
loop_
_publ_author_name
'Kudoh, Y.'
'Kanzaki, M.'
_publ_section_title
;Crystal chemical characteristics of alpha-CaSi2O5, a new high pressure
 calcium silicate with five-coordinated silicon synthesized at 1500 C and 10
 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              429
_journal_page_last               433
_journal_paper_doi               10.1007/s002690050132
_journal_volume                  25
_journal_year                    1998
_chemical_formula_structural     CaSi2O5
_chemical_formula_sum            'Ca O5 Si2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.43
_cell_angle_beta                 84.82
_cell_angle_gamma                69.60
_cell_length_a                   7.243
_cell_length_b                   7.546
_cell_length_c                   6.501
_cell_formula_units_Z            4
_cell_volume                     329.031
_database_code_amcsd             0008150
_exptl_crystal_density_diffrn    3.558
_exptl_crystal_pressure_history  'synthesized at 1500 C and 10 GPa'
_exptl_crystal_thermal_history   'synthesized at 1500 C'
_cod_original_formula_sum        'Ca Si2 O5'
_cod_database_code               9006568
_amcsd_formula_title             CaSi2O5
loop_
_space_group_symop_operation_xyz
x,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
Ca1 -0.45800 -0.31960 0.18200 0.00697
Ca2 -0.02900 -0.21420 0.38910 0.00798
Si1 0.50000 0.00000 0.50000 0.00557
Si2 0.00000 0.50000 0.00000 0.00570
Si3 -0.24740 0.22230 0.19930 0.00545
Si4 -0.19830 -0.07040 -0.12530 0.00456
Si5 0.31650 0.42050 0.34140 0.00532
O1 0.00270 0.09860 0.28440 0.00709
O2 0.50040 0.36690 0.17230 0.00671
O3 -0.15670 -0.25660 0.05080 0.00583
O4 0.30120 -0.38790 0.42950 0.01064
O5 -0.18820 0.41680 0.11570 0.00709
O6 -0.22430 0.12210 -0.02300 0.00912
O7 -0.10140 -0.45930 -0.25070 0.00950
O8 -0.30460 0.06650 0.37990 0.00659
O9 0.34870 0.24050 -0.47500 0.00608
O10 0.40000 0.01610 0.24470 0.00861
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008150
