#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/03/9000338.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_9000338
loop_
_publ_author_name
'Cameron, M.'
'Sueno, S.'
'Prewitt, C. T.'
'Papike, J. J.'
_publ_section_title
;High-temperature crystal chemistry of acmite, diopside, hedenbergite,
 jadeite, spodumene, and ureyite T = 600 C pyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Ca Fe O6 Si2'
_chemical_name_mineral           Hedenbergite
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.11
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.884
_cell_length_b                   9.11
_cell_length_c                   5.264
_cell_volume                     457.601
_database_code_amcsd             0000347
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.601
_cod_original_cell_volume        457.600
_cod_original_formula_sum        'Si2 Fe Ca O6'
_cod_database_code               9000338
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,-z
8 1/2-x,1/2-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
Si 0.01218 0.01324 0.01103 -0.00075 0.00324 -0.00063
Fe1 0.01670 0.01615 0.01397 0.00000 0.00270 0.00000
Ca2 0.02975 0.01850 0.01802 0.00000 -0.00125 0.00000
O1 0.01315 0.02195 0.01688 -0.00013 0.00270 0.00101
O2 0.02897 0.01753 0.02326 -0.00735 0.00548 -0.00281
O3 0.01854 0.02460 0.01540 -0.00044 0.00550 -0.00617
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28750 0.09180 0.23290
Fe1 0.00000 0.90570 0.25000
Ca2 0.00000 0.29900 0.25000
O1 0.11940 0.08940 0.15140
O2 0.36200 0.24440 0.32000
O3 0.34940 0.01720 0.99690
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000347
