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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013676.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_9013676
loop_
_publ_author_name
'Ballirano, P.'
'Andreozzi, G. B.'
'Dogan, M.'
'Dogan, A. U.'
_publ_section_title
;
 Crystal structure and iron topochemistry of
 erionite-K from Rome, Oregon, U.S.A.
 Locality: Rome, Oregon, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1262
_journal_page_last               1270
_journal_paper_doi               10.2138/am.2009.3163
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum
'Al3.378 Ca0.54 H78 K1.381 Mg1.116 Mn0.012 Na1.254 O53.466 Si14.622'
_chemical_name_mineral           Erionite-K
_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                   13.22794
_cell_length_b                   13.22794
_cell_length_c                   15.06946
_cell_volume                     2283.562
_exptl_crystal_density_diffrn    2.281
_cod_original_formula_sum
'K1.381 Na1.254 Ca.54 Mg1.116 Mn.012 (Al3.378 Si14.622) O53.466 H78'
_cod_database_code               9013676
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
K1 0.00000 0.00000 0.25000 0.97600 0.02860
NaB 0.30650 0.61300 0.09020 0.20900 0.20200
CaB 0.30650 0.61300 0.09020 0.09000 0.20200
MgA 0.30800 0.61700 0.87200 0.09300 0.20200
MnB 0.30650 0.61300 0.09020 0.00200 0.20200
Al1 0.23397 -0.00016 0.10440 0.14300 0.00540
Si1 0.23397 -0.00016 0.10440 0.85700 0.00540
Si2 0.09314 0.42355 0.25000 0.72300 0.00910
Al2 0.09314 0.42355 0.25000 0.27700 0.00910
O1 0.34747 0.02431 0.66096 1.00000 0.01220
O2 0.09799 0.19600 0.12546 1.00000 0.01080
O3 0.12540 0.25080 0.63350 1.00000 0.02420
O4 0.26678 0.00000 0.00000 1.00000 0.01250
O5 0.23430 0.46860 0.25000 1.00000 0.03180
O6 0.45910 0.91820 0.25000 1.00000 0.03390
K2 0.50000 0.00000 0.00000 0.13500 0.02860
Wat1 0.22990 0.45970 0.75000 0.74400 0.08000
Wat2 0.26350 0.52690 -0.03880 0.27900 0.18200
Wat3 0.43170 0.86330 0.92100 0.37700 0.18200
Wat4 0.43520 0.87040 0.66260 0.45800 0.18200
Wat5 0.26670 0.53300 0.68100 0.36600 0.18200
Wat6 0.44350 0.88710 0.01430 0.69300 0.18200