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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004956.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_9004956
loop_
_publ_author_name
'Tribaudino, M.'
'Nestola, F.'
'Meneghini, C.'
_publ_section_title
;
 Rietveld refinement of clinopyroxenes with intermediate
 Ca-content along the join diopside-enstatite
 Sample: Di40En60
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1411
_journal_page_last               1421
_journal_paper_doi               10.2113/gscanmin.43.4.1411
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca0.4 Mg1.6 O6 Si2'
_chemical_name_mineral           Enstatite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.084
_cell_angle_gamma                90
_cell_length_a                   9.7042
_cell_length_b                   8.8805
_cell_length_c                   5.2423
_cell_formula_units_Z            4
_cell_volume                     429.455
_database_code_amcsd             0006054
_exptl_crystal_density_diffrn    3.203
_cod_original_formula_sum        'Ca.4 Mg1.6 Si2 O6'
_cod_database_code               9004956
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Ca2 0.25460 0.02440 0.23090 0.40000 0.00836
Mg2 0.25460 0.02440 0.23090 0.60000 0.00836
Mg1 0.25150 0.65430 0.24110 1.00000 0.00785
SiA 0.04110 0.34490 0.27300 1.00000 0.00735
O1A 0.86550 0.33600 0.15220 1.00000 0.00646
O2A 0.10910 0.51090 0.30870 1.00000 0.01013
O3A 0.09330 0.26750 0.57230 1.00000 0.01659
SiB 0.55220 0.84290 0.24840 1.00000 0.00849
O1B 0.37710 0.83720 0.14420 1.00000 0.01001
O2B 0.63140 0.99370 0.38260 1.00000 0.01672
O3B 0.60090 0.71160 0.48360 1.00000 0.01418
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006054
