#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001508.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_9001508
loop_
_publ_author_name
'Van Derveer, D. G.'
'Swihart, G. H.'
'Sen Gupta, P. K.'
'Grew, E. S.'
_publ_section_title
;
 Cation occupancies in serendibite: A crystal structure study
 Sample from Johnsburg, New York
 Displacement parameters obtained from ICSD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              195
_journal_page_last               203
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al5 B1.632 Ca1.598 Mg2 Na0.402 O20 Si3.368'
_chemical_name_mineral           Serendibite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.37
_cell_angle_beta                 96.10
_cell_angle_gamma                124.38
_cell_length_a                   10.010
_cell_length_b                   10.393
_cell_length_c                   8.631
_cell_volume                     669.890
_exptl_crystal_density_diffrn    3.416
_cod_original_formula_sum        'B1.632 Si3.368 Al5 Mg2 (Ca1.598 Na.402) O20'
_cod_database_code               9001508
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
B1 0.00970 0.00810 0.00610 0.00660 0.00230 0.00280
Si1 0.00970 0.00810 0.00610 0.00660 0.00230 0.00280
Si2 0.00690 0.00700 0.00620 0.00420 0.00180 0.00290
Al3 0.00630 0.00550 0.00550 0.00370 0.00210 0.00270
B4 0.00580 0.00650 0.00760 0.00270 0.00200 0.00380
Si4 0.00580 0.00650 0.00760 0.00270 0.00200 0.00380
Si5 0.00770 0.00750 0.00790 0.00480 0.00270 0.00190
Si6 0.00650 0.00600 0.00560 0.00400 0.00220 0.00220
Al1 0.00630 0.00580 0.00500 0.00410 0.00180 0.00210
Al2 0.00590 0.00540 0.00540 0.00350 0.00210 0.00190
Al3 0.00630 0.00810 0.00630 0.00480 0.00250 0.00320
Al4 0.00790 0.00880 0.00830 0.00550 0.00330 0.00410
Mg5 0.00420 0.00610 0.00550 0.00370 0.00280 0.00420
Mg6 0.00440 0.00660 0.00760 0.00370 0.00270 0.00440
Al7 0.00660 0.00560 0.00600 0.00400 0.00250 0.00250
Ca8 0.01000 0.00970 0.00850 0.00670 0.00400 0.00450
Na8 0.01000 0.00970 0.00850 0.00670 0.00400 0.00450
Ca9 0.00620 0.01050 0.01070 0.00400 0.00290 0.00520
Na9 0.00620 0.01050 0.01070 0.00400 0.00290 0.00520
O1 0.00990 0.01060 0.01090 0.00700 0.00270 0.00390
O2 0.01050 0.01000 0.00740 0.00710 0.00280 0.00350
O3 0.01300 0.01160 0.01290 0.00710 0.00450 0.00170
O4 0.00800 0.00770 0.00700 0.00440 0.00330 0.00290
O5 0.00940 0.00940 0.00920 0.00560 0.00130 0.00260
O6 0.00720 0.00910 0.01050 0.00480 0.00240 0.00400
O7 0.01280 0.01060 0.01310 0.00640 0.00770 0.00630
O8 0.00800 0.00810 0.00910 0.00490 0.00230 0.00410
O9 0.01540 0.01010 0.00890 0.00930 0.00330 0.00400
O10 0.00970 0.00970 0.01000 0.00500 0.00150 0.00440
O11 0.00870 0.00980 0.01230 0.00580 0.00400 0.00460
O12 0.00850 0.00820 0.00850 0.00510 0.00010 0.00150
O13 0.01270 0.00970 0.01080 0.00740 0.00520 0.00380
O14 0.00940 0.00810 0.00760 0.00540 0.00340 0.00350
O15 0.00850 0.01070 0.00890 0.00690 0.00310 0.00370
O16 0.00890 0.01000 0.00750 0.00500 0.00230 0.00090
O17 0.01030 0.00840 0.00880 0.00580 0.00430 0.00510
O18 0.01100 0.01060 0.00880 0.00670 0.00290 0.00430
O19 0.01010 0.01000 0.01180 0.00530 0.00670 0.00390
O20 0.01980 0.01840 0.00990 0.01480 0.00640 0.00520
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B1 0.46510 0.23570 0.33040 0.65200
Si1 0.46510 0.23570 0.33040 0.34800
Si2 0.98393 0.22828 0.34086 1.00000
Al3 0.78569 0.34446 0.23325 1.00000
B4 0.26880 0.32900 0.21970 0.98000
Si4 0.26880 0.32900 0.21970 0.02000
Si5 0.64333 0.94317 0.44362 1.00000
Si6 0.35610 0.55441 0.05422 1.00000
Al1 0.00000 0.00000 0.50000 1.00000
Al2 0.00000 0.50000 0.00000 1.00000
Al3 0.31197 0.85596 0.17246 1.00000
Al4 0.77752 0.82192 0.14551 1.00000
Mg5 0.09481 0.94392 0.06251 1.00000
Mg6 0.59383 0.93901 0.05623 1.00000
Al7 0.99816 0.74020 0.25928 1.00000
Ca8 0.21564 0.62437 0.39800 0.77500
Na8 0.21564 0.62437 0.39800 0.22500
Ca9 0.64732 0.60051 0.38263 0.82300
Na9 0.64732 0.60051 0.38263 0.17700
O1 0.35310 0.06470 0.17360 1.00000
O2 0.84480 0.04960 0.16820 1.00000
O3 0.54090 0.95300 0.28900 1.00000
O4 0.01430 0.93360 0.27750 1.00000
O5 0.24090 0.86840 0.38180 1.00000
O6 0.76230 0.88190 0.38300 1.00000
O7 0.48990 0.20960 0.49480 1.00000
O8 0.95730 0.78810 0.48250 1.00000
O9 0.90040 0.32590 0.38020 1.00000
O10 0.38390 0.32540 0.34500 1.00000
O11 0.65160 0.16330 0.04620 1.00000
O12 0.16100 0.17600 0.06180 1.00000
O13 0.53620 0.71010 0.04880 1.00000
O14 0.06860 0.72600 0.06460 1.00000
O15 0.24070 0.61560 0.11680 1.00000
O16 0.75330 0.61290 0.13500 1.00000
O17 0.38930 0.48670 0.19310 1.00000
O18 0.95200 0.52590 0.21580 1.00000
O19 0.16550 0.35860 0.31250 1.00000
O20 0.65580 0.36800 0.33330 1.00000