#------------------------------------------------------------------------------
#$Date: 2010-06-10 16:11:07 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9008365.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_9008365
loop_
_publ_author_name
'McCusker, L. B.'
'Baerlocher, C.'
_publ_section_title
;
 Rietveld refinement of the crystal structure of the new zeolite mineral gobbinsite
 Locality: County Antrim, Northern Ireland
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              281
_journal_page_last               289
_journal_volume                  171
_journal_year                    1985
_chemical_formula_sum            'Al3 Ca0.3 H12 K1.125 Na1.3 O21.325 Si5'
_chemical_name_mineral           Gobbinsite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.108
_cell_length_b                   9.766
_cell_length_c                   10.171
_cell_volume                     1004.027
_exptl_crystal_density_diffrn    2.185
_[local]_cod_chemical_formula_sum_orig
'Na1.3 K1.125 (Al3 Si5) O21.325 Ca.3 H12'
_cod_database_code               9008365
_amcsd_database_code             AMCSD#0010600
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-y,1/2+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
Na 0.24700 0.22800 0.28400 0.65000 0.11600
K1 0.50000 -0.07100 0.61500 0.85000 0.11600
Al1 0.15600 0.43200 -0.19100 0.37500 0.02600
Si1 0.15600 0.43200 -0.19100 0.62500 0.02600
Al2 0.15400 0.11000 -0.24200 0.37500 0.02600
Si2 0.15400 0.11000 -0.24200 0.62500 0.02600
Al3 0.34500 0.07300 0.00000 0.37500 0.02600
Si3 0.34500 0.07300 0.00000 0.62500 0.02600
Al4 0.34800 0.38900 0.04800 0.37500 0.02600
Si4 0.34800 0.38900 0.04800 0.62500 0.02600
O1 0.18600 0.27500 -0.24100 1.00000 0.02300
O2 0.00000 0.44100 -0.16200 1.00000 0.02300
O3 0.20000 0.53800 -0.30900 1.00000 0.02300
O4 0.25400 0.45900 -0.06100 1.00000 0.02300
O5 0.00000 0.07400 -0.19700 1.00000 0.02300
O6 0.19800 0.04800 -0.39400 1.00000 0.02300
O7 0.25400 0.04600 -0.13800 1.00000 0.02300
O8 0.31200 0.22600 0.05900 1.00000 0.02300
O9 0.50000 0.07300 -0.02600 1.00000 0.02300
O10 0.50000 0.41400 0.00900 1.00000 0.02300
Wat1 0.50000 0.24300 0.32100 1.00000 0.11600
Wat2 0.00000 0.39500 0.14600 0.87500 0.11600
K2 0.00000 0.39500 0.14600 0.12500 0.11600
Wat3 0.00000 0.31400 0.30600 0.90000 0.11600
Wat4 0.34100 0.27100 0.55900 0.85000 0.11600
Ca4 0.34100 0.27100 0.55900 0.15000 0.11600
Wat5 0.50000 0.33800 0.60000 0.85000 0.11600
K5 0.50000 0.33800 0.60000 0.15000 0.11600