#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004032.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_9004032
loop_
_publ_author_name
'Nestola, F.'
'Gatta, G. D.'
'Ballaran, T. B.'
_publ_section_title
;
 The effect of Ca substitution on the elastic and
 structural behavior of orthoenstatite
 Sample: P = 3.94 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              809
_journal_page_last               815
_journal_paper_doi               10.2138/am.2006.1982
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'synthetic sample'
_chemical_formula_sum            'Ca0.07 Mg1.93 O6 Si2'
_chemical_name_mineral           Enstatite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.108
_cell_length_b                   8.7215
_cell_length_c                   5.120
_cell_formula_units_Z            8
_cell_volume                     808.596
_database_code_amcsd             0004156
_diffrn_ambient_pressure         3.94e+06
_exptl_crystal_density_diffrn    3.317
_cod_original_formula_sum        'Mg1.93 Ca.07 Si2 O6'
_cod_database_code               9004032
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
MgM2 0.00400 0.01300 0.01600 0.00400 -0.00200 -0.00300
CaM2 0.00400 0.01300 0.01600 0.00400 -0.00200 -0.00300
MgM1 0.00400 0.00600 0.01300 -0.00400 0.00000 0.00200
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
MgM2 0.37720 0.48280 0.35490 0.93000 0.01120
CaM2 0.37720 0.48280 0.35490 0.07000 0.01120
MgM1 0.37610 0.65640 0.86160 1.00000 0.00790
SiA 0.27110 0.34230 0.04080 1.00000 0.00540
SiB 0.47390 0.33880 0.80080 1.00000 0.00610
O1A 0.18260 0.34090 0.02980 1.00000 0.00900
O2A 0.30970 0.50680 0.03710 1.00000 0.00800
O3A 0.30360 0.22580 0.82080 1.00000 0.00600
O1B 0.56180 0.33960 0.80110 1.00000 0.00700
O2B 0.43270 0.48560 0.69080 1.00000 0.00800
O3B 0.44590 0.19420 0.60570 1.00000 0.00600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004156
