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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/9/01/19/9011939.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_9011939
loop_
_publ_author_name
'Gurbanova, O. A.'
'Rastsvetaeva, R. K.'
'Pekov, I. V.'
'Turchkova, A. G.'
_publ_section_title
;
 Crystal structure of strontium-rich thomsonite
 Locality: Khibiny alkaline massif, Kola peninsula, Russia
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              387
_journal_page_last               390
_journal_volume                  376
_journal_year                    2001
_chemical_formula_sum            'Al4.8 Ca1.28 H9.46 Na1.2 O26 Si5.2 Sr0.52'
_chemical_name_mineral           Thomsonite-Sr
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2ab 2c'
_symmetry_space_group_name_H-M   'P c n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.050
_cell_length_b                   13.123
_cell_length_c                   13.241
_cell_volume                     2267.589
_exptl_crystal_density_diffrn    2.418
_cod_original_formula_sum        'Na1.2 Ca1.28 Sr.52 Si5.2 Al4.8 O26 H9.46'
_cod_database_code               9011939
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-x,y,1/2+z
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
_atom_site_U_iso_or_equiv
NaM 0.50610 0.05780 0.36130 0.60000 0.01469
CaM 0.50610 0.05780 0.36130 0.40000 0.01469
Sr 0.50000 0.50000 0.50000 0.52000 0.02102
Ca 0.03160 0.00300 0.00200 0.24000 0.02533
Si1 0.25000 0.25000 0.69060 1.00000 0.00836
Si2 0.30440 0.11280 0.00240 1.00000 0.00697
Si3 0.38410 0.30620 0.37540 1.00000 0.01140
Al1 0.75000 0.25000 0.68740 0.96000 0.01393
SiAl1 0.75000 0.25000 0.68740 0.04000 0.01393
Al2 0.30380 0.12020 0.49310 0.96000 0.01456
SiAl2 0.30380 0.12020 0.49310 0.04000 0.01456
Al3 0.62340 0.30940 0.38260 0.96000 0.01102
SiAl3 0.62340 0.30940 0.38260 0.04000 0.01102
O1 0.31420 0.16860 0.61850 1.00000 0.02026
O2 0.69670 0.15850 0.61330 1.00000 0.01520
O3 0.32990 0.31900 0.75650 1.00000 0.01646
O4 0.65700 0.30340 0.76250 1.00000 0.01013
O5 0.36040 0.00490 0.49600 1.00000 0.01393
O6 0.63110 0.18230 0.42390 1.00000 0.02406
O7 0.38520 0.18890 0.41860 1.00000 0.01267
O8 0.81470 0.10390 0.45980 1.00000 0.02153
O9 0.17990 0.11960 0.45330 1.00000 0.01520
O10 0.99530 0.14720 0.88160 1.00000 0.01267
Wat1 0.50700 0.12590 0.18770 1.00000 0.02913
Wat2 0.00800 0.11230 0.14340 1.00000 0.03546
Wat3 0.65180 0.00000 0.75000 1.00000 0.02786
Wat4 0.34380 0.00000 0.75000 1.00000 0.04306