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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001041.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_9001041
loop_
_publ_author_name
'Cosca, M. A.'
'Peacor, D. R.'
_publ_section_title
;
 Chemistry and structure of esseneite (CaFeAlSiO6), a new pyroxene
 produced by pyrometamorphism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              148
_journal_page_last               156
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Al1.34 Ca0.97 Fe0.61 O6 Si1.08'
_chemical_name_mineral           Esseneite
_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                 105.81
_cell_angle_gamma                90
_cell_length_a                   9.79
_cell_length_b                   8.822
_cell_length_c                   5.37
_cell_formula_units_Z            4
_cell_volume                     446.248
_database_code_amcsd             0001063
_exptl_crystal_density_diffrn    3.504
_cod_original_formula_sum        'Fe.61 Al1.34 Ca.97 Si1.08 O6'
_cod_database_code               9001041
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.00000 0.09420 0.75000 0.58000
Al1 0.00000 0.09420 0.75000 0.42000
Ca2 0.00000 0.69180 0.75000 0.97000
Fe2 0.00000 0.69180 0.75000 0.03000
SiT 0.21170 0.40570 0.77640 0.54000
AlT 0.21170 0.40570 0.77640 0.46000
O1 0.38880 0.41230 0.86590 1.00000
O2 0.13660 0.24110 0.67990 1.00000
O3 0.14680 0.48020 0.01240 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001063
