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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/9/00/40/9004084.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_9004084
loop_
_publ_author_name
'Curtis, L.'
'Gittins, J.'
'Kocman, V.'
'Rucklidge, J. C.'
'Hawthorne, F. C.'
'Ferguson, R. B.'
_publ_section_title
;
 Two crystal structure refinements of a P2/n titanian ferro-omphacite
 Sample: Tronto
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              62
_journal_page_last               67
_journal_volume                  13
_journal_year                    1975
_chemical_formula_sum            'Al0.525 Ca0.492 Fe0.475 Na0.508 O6 Si2'
_chemical_name_mineral           Omphacite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.92
_cell_angle_gamma                90
_cell_length_a                   9.622
_cell_length_b                   8.826
_cell_length_c                   5.279
_cell_formula_units_Z            4
_cell_volume                     428.906
_database_code_amcsd             0005103
_exptl_crystal_density_diffrn    3.473
_cod_original_formula_sum        '(Fe.475 Al.525) (Ca.492 Na.508) Si2 O6'
_cod_database_code               9004084
loop_
_space_group_symop_operation_xyz
x,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
FeM1 0.75000 0.65700 0.25000 0.77900
AlM1 0.75000 0.65700 0.25000 0.22100
FeM11 0.75000 0.84990 0.75000 0.17100
AlM11 0.75000 0.84990 0.75000 0.82900
CaM2 0.75000 0.05240 0.25000 0.28500
NaM2 0.75000 0.05240 0.25000 0.71500
CaM21 0.75000 0.45300 0.75000 0.69900
NaM21 0.75000 0.45300 0.75000 0.30100
Si1 0.04020 0.84720 0.22980 1.00000
Si2 0.03810 0.66510 0.73540 1.00000
O11 0.86550 0.84100 0.12230 1.00000
O12 0.86220 0.68040 0.65610 1.00000
O21 0.11540 0.00910 0.30950 1.00000
O22 0.10390 0.50070 0.80520 1.00000
O31 0.10770 0.76600 0.00820 1.00000
O32 0.09690 0.74300 0.50190 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005103
