#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000506.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_9000506
loop_
_publ_author_name
'Finger, L. W.'
'Ohashi, Y.'
_publ_section_title
;
 The thermal expansion of diopside to 800 C and a refinement of the crystal
 structure at 700 C
 T = 700 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              303
_journal_page_last               310
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.98
_cell_angle_gamma                90
_cell_length_a                   9.804
_cell_length_b                   9.030
_cell_length_c                   5.275
_cell_formula_units_Z            4
_cell_volume                     448.951
_database_code_amcsd             0000517
_diffrn_ambient_temperature      973.15
_exptl_crystal_density_diffrn    3.204
_cod_original_formula_sum        'Ca Mg Si2 O6'
_cod_database_code               9000506
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
Ca 0.00221 0.00165 0.00192 0.00000 0.00068 0.00000
Mg 0.00369 0.00178 0.00271 0.00000 0.00017 0.00000
Si 0.00144 0.00124 0.00178 -0.00013 0.00065 -0.00093
O1 0.00176 0.00211 0.00202 -0.00047 0.00061 -0.00070
O2 0.00315 0.00165 0.00287 -0.00086 0.00097 -0.00070
O3 0.00189 0.00240 0.00212 0.00013 0.00075 -0.00065
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.00000 0.90670 0.25000
Mg 0.00000 0.30030 0.25000
Si 0.28640 0.09230 0.22990
O1 0.11670 0.08720 0.14170
O2 0.36170 0.24600 0.31660
O3 0.34930 0.01550 0.99780
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000517
