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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/9/00/83/9008302.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_9008302
loop_
_publ_author_name
'Annehed, H.'
'Faelth, L.'
'Lincoln, F. J.'
_publ_section_title
;
 Crystal structure of synthetic makatite Na2Si4O8(OH)2(H2O)4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              203
_journal_page_last               210
_journal_volume                  159
_journal_year                    1982
_chemical_formula_sum            'H5 Na O7 Si2'
_chemical_name_mineral           Makatite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.64
_cell_angle_gamma                90
_cell_length_a                   7.3881
_cell_length_b                   18.094
_cell_length_c                   9.5234
_cell_volume                     1273.011
_exptl_crystal_density_diffrn    2.047
_cod_original_formula_sum        'Na Si2 O7 H5'
_cod_database_code               9008302
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.03705 0.02985 0.03675 0.00203 0.00677 -0.00175
Na2 0.04009 0.02156 0.04089 0.00339 0.00249 -0.00873
Na3 0.04037 0.02156 0.04135 -0.00474 0.00499 0.00524
Si1 0.01078 0.01161 0.01332 -0.00135 0.00356 -0.00262
Si2 0.01023 0.01327 0.01746 -0.00068 0.00356 -0.00087
Si3 0.01078 0.00995 0.01149 -0.00068 0.00285 -0.00087
Si4 0.01217 0.00995 0.01562 0.00135 0.00356 0.00000
O1 0.03235 0.01990 0.01378 -0.00068 0.00392 0.00262
O2 0.01991 0.01327 0.01975 0.00068 0.00071 -0.00262
O3 0.01161 0.01659 0.02848 0.00203 0.00499 0.00175
O4 0.03041 0.01824 0.01149 -0.00474 0.01354 -0.00349
O5 0.02488 0.00663 0.01103 -0.00406 0.00321 0.00000
O6 0.01023 0.02654 0.01700 -0.00203 -0.00463 0.00349
OH7 0.01106 0.02985 0.02665 -0.00068 0.00285 0.00698
OH8 0.01604 0.01824 0.02619 0.00271 0.00677 0.00175
O9 0.01300 0.00995 0.02573 0.00068 0.00036 -0.00349
O10 0.00498 0.01161 0.03721 -0.00745 -0.00428 0.00087
Wat11 0.02101 0.01990 0.03170 0.00339 0.00036 0.00262
Wat12 0.03235 0.02322 0.02159 0.00677 -0.00071 -0.00698
Wat13 0.04092 0.01990 0.03216 0.00542 -0.01426 -0.00087
Wat14 0.03705 0.02820 0.01746 -0.00271 0.00356 -0.00349
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 0.50000 0.50000 0.00000
Na2 0.00000 0.50000 0.00000
Na3 0.74780 0.03240 0.12850
Si1 0.28220 0.21430 0.18760
Si2 0.69970 0.21820 0.17480
Si3 0.77760 0.33880 0.38910
Si4 0.20010 0.33490 0.39900
O1 0.24210 0.22410 0.02240
O2 0.24760 0.29710 0.25070
O3 0.49310 0.19510 0.20500
O4 0.73070 0.22320 0.00640
O5 0.74290 0.30010 0.23580
O6 0.99020 0.35970 0.39920
O-H7 0.16190 0.15170 0.25850
O-H8 0.82400 0.15460 0.24440
O9 0.66620 0.41260 0.40750
O10 0.31750 0.40830 0.42020
Wat11 0.75060 0.41080 0.00290
Wat12 0.24500 0.40800 0.01870
Wat13 0.02960 0.01230 0.23360
Wat14 0.47140 0.02400 0.25290