#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000150.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_9000150
loop_
_publ_author_name
'Merkle, A. B.'
'Slaughter, M.'
_publ_section_title
;
 The crystal structure of heulandite (Ca,Na2)[Al2Si7O18].6H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              273
_journal_page_last               276
_journal_volume                  52
_journal_year                    1967
_chemical_formula_sum            'Al1.602 Ca H11.333 O16.002 Si4.398'
_chemical_name_mineral           Heulandite-Ca
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.33
_cell_angle_gamma                90
_cell_length_a                   17.73
_cell_length_b                   17.82
_cell_length_c                   7.43
_cell_volume                     2103.955
_exptl_crystal_density_diffrn    2.246
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_153'
_[local]_cod_chemical_formula_sum_orig 'Ca (Si4.398 Al1.602) O16.002 H11.333'
_cod_database_code               9000150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
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
Ca1 0.14700 0.00000 0.81100 1.00000
Ca2 0.43500 0.00000 0.14700 1.00000
Ca3 0.24200 0.50000 0.30000 1.00000
Si1 0.10900 0.16800 0.40500 0.73300
Al1 0.10900 0.16800 0.40500 0.26700
Si2 0.00200 0.09300 0.00000 0.73300
Al2 0.00200 0.09300 0.00000 0.26700
Si3 0.08000 0.18400 0.78200 0.73300
Al3 0.08000 0.18400 0.78200 0.26700
Si4 0.34200 0.30400 0.90900 0.73300
Al4 0.34200 0.30400 0.90900 0.26700
Si5 0.28700 0.21600 0.50000 0.73300
Al5 0.28700 0.21600 0.50000 0.26700
Si6 0.49500 0.19800 0.21600 0.73300
Al6 0.49500 0.19800 0.21600 0.26700
Si7 0.46800 0.17300 0.59300 0.73300
Al7 0.46800 0.17300 0.59300 0.26700
Si8 0.21600 0.30200 0.08600 0.73300
Al8 0.21600 0.30200 0.08600 0.26700
Si9 0.07200 0.41500 0.00000 0.73300
Al9 0.07200 0.41500 0.00000 0.26700
O1 0.98300 0.00000 0.94700 1.00000
O2 0.06100 0.13000 0.90000 1.00000
O3 0.10200 0.14300 0.60500 1.00000
O4 0.04400 0.12200 0.23500 1.00000
O5 0.29200 0.33800 0.01800 1.00000
O6 0.21100 0.16700 0.42800 1.00000
O7 0.14200 0.25600 0.94300 1.00000
O8 0.29500 0.25900 0.67900 1.00000
O9 0.08400 0.24700 0.31400 1.00000
O10 0.27900 0.28300 0.31300 1.00000
O11 0.37000 0.15100 0.55900 1.00000
O12 0.02300 0.40400 0.75300 1.00000
O13 0.08100 0.50000 0.04400 1.00000
O14 0.46300 0.16200 0.36200 1.00000
O15 0.49200 0.26300 0.66300 1.00000
O16 0.40400 0.37600 0.90600 1.00000
O17 0.02000 0.38000 0.11700 1.00000
O18 0.17000 0.38300 0.10900 1.00000
O19 0.40700 0.23300 0.05500 1.00000
Wat1 0.00600 0.00000 0.52800 0.66700
Wat2 0.29400 0.50000 0.03800 0.66700
Wat3 0.29600 0.50000 0.76700 0.66700
Wat4 0.06500 0.50000 0.51800 0.66700
Wat5 0.38600 0.00000 0.77200 0.66700
Wat6 0.20900 0.00000 0.60100 0.66700
Wat7 0.25600 0.13700 0.00500 0.66700
Wat8 0.21100 0.42300 0.50900 0.66700
Wat9 0.36000 0.42400 0.46900 0.66700
Wat10 0.38900 0.00000 0.40400 0.66700
Wat11 0.37900 0.00000 0.29100 0.66700
Wat12 0.20800 0.00000 0.45000 0.66700
Wat13 0.37500 0.00000 0.52000 0.66700
Wat14 0.22200 0.17200 0.10900 0.66700