#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012397.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_9012397
loop_
_publ_author_name
'Ruedinger, B.'
'Tillmanns, E.'
'Hentschel, G.'
_publ_section_title
;
 Bellbergite - a new mineral with the zeolite structure type EAB
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              147
_journal_page_last               152
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum            'Al9 Ca3 H33.388 K O51 Si9 Sr'
_chemical_name_mineral           Bellbergite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.224
_cell_length_b                   13.224
_cell_length_c                   15.988
_cell_volume                     2421.310
_exptl_crystal_density_diffrn    2.184
_[local]_cod_chemical_formula_sum_orig 'K Sr Ca3 (Al9 Si9) O51 H33.388'
_cod_database_code               9012397
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-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
K 0.10500 0.21000 0.25000 0.33333 0.06333
Sr 0.33333 0.66667 0.91190 0.50000 0.03040
Ca1 0.00000 0.00000 0.00000 1.00000 0.00633
Ca2 0.33333 0.66667 0.13000 1.00000 0.08739
Al1 0.42150 0.33130 0.15380 0.50000 0.01381
Si1 0.42150 0.33130 0.15380 0.50000 0.01381
Al2 0.24760 0.00000 0.00000 0.50000 0.00456
Si2 0.24760 0.00000 0.00000 0.50000 0.00456
O1 0.11270 0.22540 0.00300 1.00000 0.00633
O2 0.68180 0.00000 0.91580 1.00000 0.01520
O3 0.95800 0.32700 0.25000 1.00000 0.02660
O4 0.22950 0.45900 0.86400 1.00000 0.02026
O5 0.45900 0.91800 0.86200 1.00000 0.02280
Wat1 0.33333 0.66667 0.75000 1.00000 0.06333
Wat2 0.41300 0.82600 0.25000 1.00000 0.04433
Wat3 0.58700 0.17400 0.96500 0.50000 0.03800
Wat4 0.21800 0.43600 0.15900 1.00000 0.04559
Wat5 0.00000 0.00000 0.64300 1.00000 0.01773
_journal_paper_doi 10.1007/BF01163093