#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013827.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_9013827
loop_
_publ_author_name
'Rius, J.'
'Crespi, A.'
'Roig, A.'
'Melgarejo, J. C.'
_publ_section_title
;
 Crystal structure refinement of Fe3+-rich aerinite
 from synchrotron powder diffraction and Mossbauer data
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              233
_journal_page_last               240
_journal_paper_doi               10.1127/0935-1221/2009/0021-1895
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'Tartareu, Catalunya, Spain'
_chemical_formula_sum            'C0.72 Al3 Ca2.19 Fe1.803 O31.5 Si6'
_chemical_name_mineral           Aerinite
_space_group_IT_number           158
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.91611
_cell_length_b                   16.91611
_cell_length_c                   5.22886
_cell_formula_units_Z            2
_cell_volume                     1295.802
_database_code_amcsd             0007273
_exptl_crystal_density_diffrn    2.436
_cod_original_formula_sum        'Ca2.19 Fe1.803 Al3 Si6 O31.5 C.72'
_cod_database_code               9013827
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
-y,x-y,z
x,x-y,1/2+z
-x+y,-x,z
-x+y,y,1/2+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
CaM3 0.33250 0.33830 0.49370 0.73010 0.01773
FeM1a 0.00000 0.00000 0.03540 1.00000 0.01900
FeM1b 0.33333 0.66667 0.84550 0.80280 0.01900
AlM2 0.21340 0.33360 0.97080 1.00000 0.02280
SiTa 0.20450 0.14790 0.79740 1.00000 0.01900
SiTb 0.39190 0.52070 0.11910 1.00000 0.01900
O1a 0.09120 0.08900 0.78540 1.00000 0.05699
O2a 0.24340 0.25220 0.82970 1.00000 0.01900
O3a 0.23710 0.13000 0.51760 1.00000 0.01900
O1b 0.33570 0.57720 0.09550 1.00000 0.02026
O2b 0.33460 0.41310 0.10090 1.00000 0.01900
O3b 0.44320 0.53850 0.38900 1.00000 0.01900
O4a 0.17140 0.26880 0.29800 1.00000 0.02406
O4b 0.23850 0.39730 0.66270 1.00000 0.02406
O5 0.49590 0.38630 0.72120 1.25000 0.12792
O6 0.40130 0.29790 0.20550 1.06300 0.12159
O7 0.57760 0.28790 0.16510 0.50000 0.07726
CA 0.66667 0.33333 0.12780 0.72000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007273
