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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015452.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_9015452
loop_
_publ_author_name
'Sokolova, E.'
'Camara, F.'
'Hawthorne, F. C.'
_publ_section_title
;
 From structure topology to chemical composition. XI. Titanium silicates:
 crystal structures of innelite-1T and innelite-2M from the Inagli massif,
 Yakutia, Russia, and the crystal chemistry of innelite
 Note: this is the polytype innelite-1T
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2495
_journal_page_last               2518
_journal_paper_doi               10.1180/minmag.2011.075.4.2495
_journal_volume                  75
_journal_year                    2011
_chemical_compound_source        'Inagli massif, Yakutia, Russia'
_chemical_formula_sum
'Al0.02 Ba3.92 Ca0.1 Fe0.18 Mg0.14 Mn0.38 Na2.16 Nb0.02 O26 P0.82 S1.02 Si4 Sr0.08 Ti2.96'
_chemical_name_mineral           Innelite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.442
_cell_angle_beta                 94.579
_cell_angle_gamma                90.009
_cell_length_a                   5.4234
_cell_length_b                   7.131
_cell_length_c                   14.785
_cell_volume                     563.757
_database_code_amcsd             0018495
_exptl_crystal_density_diffrn    4.017
_cod_original_formula_sum
'(Ba3.92 Sr.08) Ti2.96 Nb.02 Al.02 Na2.16 Mn.38 Fe.18 Mg.14 Ca.1 Si4 S1.02 P.82 O26'
_cod_database_code               9015452
loop_
_space_group_symop_operation_xyz
x,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
BaAP 0.28870 0.41429 0.68274 0.98000 0.02090
SrAP 0.28870 0.41429 0.68274 0.02000 0.02090
BaBP 0.77374 0.87957 0.60954 0.98000 0.00960
SrBP 0.77374 0.87957 0.60954 0.02000 0.00960
TiMH 0.68570 0.05890 0.20050 0.98000 0.00450
NbMH 0.68570 0.05890 0.20050 0.01000 0.00450
AlMH 0.68570 0.05890 0.20050 0.01000 0.00450
TiMO1 0.00000 0.50000 0.00000 1.00000 0.02320
NaMO2 0.00000 0.00000 0.00000 1.00000 0.01500
NaMO3 0.49880 0.74020 0.99930 0.58000 0.02470
MnMO3 0.49880 0.74020 0.99930 0.19000 0.02470
FeMO3 0.49880 0.74020 0.99930 0.09000 0.02470
MgMO3 0.49880 0.74020 0.99930 0.07000 0.02470
CaMO3 0.49880 0.74020 0.99930 0.05000 0.02470
Si1 0.81630 0.23140 0.80970 1.00000 0.00100
Si2 0.81730 0.65760 0.81080 1.00000 0.00280
ST 0.75510 0.29810 0.52310 0.51000 0.01750
PT 0.75510 0.29810 0.52310 0.41000 0.01750
O1 0.83800 0.27120 0.92050 1.00000 0.00400
O2 0.56200 0.12070 0.76730 1.00000 0.00700
O3 0.05400 0.11800 0.76580 1.00000 0.00600
O4 0.80600 0.43130 0.76830 1.00000 0.00500
O5 0.56000 0.74140 0.76900 1.00000 0.00400
O6 0.05500 0.73930 0.76740 1.00000 0.00500
O7 0.83900 0.68040 0.92100 1.00000 0.01000
O8 0.66200 0.02200 0.08520 1.00000 0.01600
O9 0.28600 0.47900 0.92400 1.00000 0.02600
O10 0.98600 0.19700 0.55390 1.00000 0.02400
O11 0.53700 0.19300 0.55290 1.00000 0.02300
O12 0.72900 0.26500 0.41400 1.00000 0.04400
O13 0.77000 0.49700 0.56830 1.00000 0.03900