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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013113.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_9013113
loop_
_publ_author_name
'Miyawaki, R.'
'Matsubara, S.'
'Miyajima, H.'
_publ_section_title
;
 The crystal structure of rengeite, Sr4ZrTi4(Si2O7)2O8
 Sample: P2_1/a refinement
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              7
_journal_page_last               12
_journal_paper_doi               10.2465/jmps.97.7
_journal_volume                  97
_journal_year                    2002
_chemical_compound_source        'Itoigawa, Niigata Prefecture, Japan'
_chemical_formula_sum
'Al0.1 Ce0.158 Fe0.2 O22 Si4 Sr3.842 Ti3.7 Zr'
_chemical_name_mineral           Rengeite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.215
_cell_angle_gamma                90
_cell_length_a                   13.9830
_cell_length_b                   5.6722
_cell_length_c                   11.9960
_cell_formula_units_Z            2
_cell_volume                     867.739
_database_code_amcsd             0013130
_exptl_crystal_density_diffrn    4.230
_cod_original_formula_sum        '(Sr3.842 Ce.158) Zr Ti3.7 Al.1 Fe.2 Si4 O22'
_cod_database_code               9013113
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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
Sr1 0.76860 0.00030 0.73673 0.94500 0.00926
Ce1 0.76860 0.00030 0.73673 0.05500 0.00926
Sr2 0.54661 0.50020 0.74201 0.97600 0.00972
Ce2 0.54661 0.50020 0.74201 0.02400 0.00972
Zr3 0.00000 0.50000 0.50000 1.00000 0.00608
Ti4 0.50000 0.74198 0.99980 0.95000 0.00820
Al4 0.50000 0.74198 0.99980 0.05000 0.00820
Ti5 0.27342 0.00000 0.00145 0.90000 0.00790
Fe5 0.27342 0.00000 0.00145 0.10000 0.00790
Si1 0.40775 0.99850 0.73610 1.00000 0.00750
Si2 0.83743 0.00070 0.45119 1.00000 0.00690
O1 0.06990 0.73830 0.17830 1.00000 0.00570
O2 0.06050 0.26550 0.18030 1.00000 0.00870
O3 0.20860 0.75400 0.88280 1.00000 0.01200
O4 0.21000 0.25300 0.88260 1.00000 0.00500
O5 0.38860 0.73600 0.41370 1.00000 0.00600
O6 0.38850 0.26700 0.41500 1.00000 0.01700
O7 0.09240 0.00100 0.99750 1.00000 0.00940
O8 0.40590 0.00100 0.00240 1.00000 0.00790
O9 0.47710 0.99200 0.65750 1.00000 0.01130
O10 0.28350 0.00500 0.65340 1.00000 0.01240
O11 0.14740 0.00000 0.41170 1.00000 0.01090
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013130
