#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001676
_chemical_name 'Manandonite-2H2'
loop_
_publ_author_name
'Zheng H'
'Bailey S W'
_journal_name_full "American Mineralogist"
_journal_volume 80
_journal_year 1995
_journal_page_first 387
_journal_page_last 393
_publ_section_title
;
 The crystal structure of manandonite-2H2
;
_chemical_formula_sum 'Al2.45 Li.955 Si1.015 B.56 O9 H4'
_cell_length_a 5.070
_cell_length_b 8.776
_cell_length_c 13.778
_cell_angle_alpha 90.09
_cell_angle_beta 90.12
_cell_angle_gamma 89.97
_cell_volume 613.041
_symmetry_space_group_name_H-M 'C 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al1   0.16930   0.17050   0.22500   0.71000
Li1   0.16930   0.17050   0.22500   0.29000
Al2   0.67700   0.00030   0.22560   0.71000
Li2   0.67700   0.00030   0.22560   0.28000
Al3   0.67390   0.33470   0.22470   0.60000
Li3   0.67390   0.33470   0.22470   0.39000
Si1   0.01200   0.00020   0.02980   0.62000
Al4   0.01200   0.00020   0.02980   0.29000
B1   0.01200   0.00020   0.02980   0.09000
Si2   0.01490   0.33280   0.02980   0.40000
Al2   0.01490   0.33280   0.02980   0.14000
B2   0.01490   0.33280   0.02980   0.46000
O1   0.00990   0.00060   0.15060   1.00000
O2   0.01660   0.33450   0.14560   1.00000
O3   0.11090   0.17030  -0.00970   1.00000
O4   0.21060   0.46120  -0.01140   1.00000
O5   0.22120  -0.13320  -0.00960   1.00000
O-h1   0.51060   0.16320   0.14980   1.00000
O-h2   0.34580   0.00990   0.29360   1.00000
O-h3   0.33850   0.33920   0.29540   1.00000
O-h4   0.84890   0.16650   0.29770   1.00000
Al11   0.33770   0.32440   0.72440   0.58000
Li11   0.33770   0.32440   0.72440   0.41000
Al22  -0.16120   0.49720   0.72610   0.72000
Li22  -0.16120   0.49720   0.72610   0.28000
Al33  -0.15560   0.16330   0.72650   0.73000
Li33  -0.15560   0.16330   0.72650   0.26000
Si11   0.01310  -0.00110   0.53050   0.60000
Al11   0.01310  -0.00110   0.53050   0.27000
B11   0.01310  -0.00110   0.53050   0.13000
Si22  -0.48890   0.16300   0.53040   0.41000
Al22  -0.48890   0.16300   0.53040   0.15000
B22  -0.48890   0.16300   0.53040   0.44000
O11   0.02180   0.00440   0.65170   1.00000
O22  -0.48910   0.15630   0.64640   1.00000
O33   0.31340   0.03670   0.48740   1.00000
O44  -0.58730   0.32720   0.49480   1.00000
O55  -0.19700   0.13100   0.49070   1.00000
O-h11   0.00320   0.33020   0.65000   1.00000
O-h22  -0.31760   0.32300   0.79430   1.00000
O-h33   0.16190   0.49450   0.79450   1.00000
O-h44   0.16860   0.15560   0.79960   1.00000
H1   0.52710   0.18900   0.08940   1.00000
H2   0.31930   0.01920   0.35890   1.00000
H3   0.36390   0.34640   0.36060   1.00000
H4   0.82680   0.15500   0.36210   1.00000
H11   0.98660   0.30460   0.59030   1.00000
H22   0.69610   0.33790   0.86010   1.00000
H33   0.68950   0.98350   0.85980   1.00000
H44   0.14430   0.16450   0.86480   1.00000