#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005588.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_9005588
loop_
_publ_author_name
'Nestola, F.'
'Tribaudino, M.'
_publ_section_title
;The structure of Pbca orthopyroxenes along the join diopside-enstatite
 (CaMgSi2O6-Mg2Si2O6) Sample: D4En96
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              365
_journal_page_last               371
_journal_paper_doi               10.1127/0935-1221/2003/0015-0365
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Ca0.04 Mg1.96 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                   18.262
_cell_length_b                   8.826
_cell_length_c                   5.192
_cell_formula_units_Z            8
_cell_volume                     836.849
_database_code_amcsd             0006978
_exptl_crystal_density_diffrn    3.197
_cod_original_formula_sum        'Ca.04 Mg1.96 Si2 O6'
_cod_database_code               9005588
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaM2 0.37699 0.48508 0.36100 0.04000 0.00811
MgM2 0.37699 0.48508 0.36100 0.96000 0.00811
MgM1 0.37567 0.65400 0.86700 1.00000 0.00583
SiTA 0.27150 0.34160 0.04923 1.00000 0.00456
SiTB 0.47405 0.33774 0.79770 1.00000 0.00469
O1A 0.18335 0.34000 0.03530 1.00000 0.00532
O2A 0.31062 0.50240 0.04370 1.00000 0.00697
O3A 0.30274 0.22400 0.82830 1.00000 0.00722
O1B 0.56272 0.34020 0.79960 1.00000 0.00595
O2B 0.43341 0.48420 0.69150 1.00000 0.00785
O3B 0.44770 0.19730 0.60080 1.00000 0.00735
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006978
