#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017649.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_9017649
loop_
_publ_author_name
'Tribaudino, M.'
'Mantovani, L.'
_publ_section_title
;
 Thermal expansion in C2/c pyroxenes: a review and new high-temperature structural
 data for a pyroxene of composition (Na0.53Ca0.47)(Al0.53Fe0.47)Si2O6 (Jd53Hd47)
 Note: T = 700 C
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              311
_journal_page_last               324
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.53 Ca0.47 Fe0.47 Na0.53 O6 Si2'
_chemical_name_mineral           Jadeite
_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                 106.76
_cell_angle_gamma                90
_cell_length_a                   9.653
_cell_length_b                   8.858
_cell_length_c                   5.288
_cell_formula_units_Z            4
_cell_volume                     432.950
_database_code_amcsd             0020440
_diffrn_ambient_temperature      973.15
_exptl_crystal_density_diffrn    3.432
_cod_data_source_file            inputs/fixed/downloads/18/18556.cif
_cod_data_source_block           18556
_cod_original_formula_sum        '(Na.53 Ca.47) (Al.53 Fe.47) Si2 O6'
_cod_database_code               9017649
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
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
Na 0.04630 0.02650 0.02670 0.00000 -0.00150 0.00000
Ca 0.04630 0.02650 0.02670 0.00000 -0.00150 0.00000
Al 0.01890 0.02180 0.01860 0.00000 0.00490 0.00000
Fe 0.01890 0.02180 0.01860 0.00000 0.00490 0.00000
Si 0.01690 0.01570 0.01320 0.00150 0.00510 0.00040
O1 0.01400 0.03300 0.02500 -0.00200 0.00200 -0.00500
O2 0.03200 0.02300 0.02700 -0.00500 0.00500 -0.00430
O3 0.02000 0.02500 0.01590 0.00380 0.00360 -0.00620
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na 0.00000 0.30030 0.25000 0.53000 0.03570
Ca 0.00000 0.30030 0.25000 0.47000 0.03570
Al 0.00000 0.90350 0.25000 0.53000 0.01990
Fe 0.00000 0.90350 0.25000 0.47000 0.01990
Si 0.28846 0.09180 0.22840 1.00000 0.01510
O1 0.11340 0.08010 0.13490 1.00000 0.02500
O2 0.36000 0.25390 0.30410 1.00000 0.02800
O3 0.35100 0.01130 0.00090 1.00000 0.02060
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020440
