#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001664.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_9001664
loop_
_publ_author_name
'Dai, Y. S.'
'Post, J. E.'
'Appleman, D. E.'
_publ_section_title
;
 Crystal structure of minehillite: Twinning and structural relationships to
 reyerite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              173
_journal_page_last               178
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Al2 Ca14 H8 K0.948 O64 Si20 Zn2.406'
_chemical_name_mineral           Minehillite
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.777
_cell_length_b                   9.777
_cell_length_c                   33.293
_cell_volume                     2756.099
_exptl_crystal_density_diffrn    2.896
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1715'
_[local]_cod_chemical_formula_sum_orig 'K.948 Zn2.406 Al2 Ca14 Si20 O64 H8'
_cod_database_code               9001664
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
y,-x+y,-z
-x,-x+y,1/2-z
-x+y,-x,z
-x+y,y,1/2+z
-x,-y,-z
y,x,1/2-z
-y,x-y,z
x,x-y,1/2+z
x-y,x,-z
x-y,-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
K 0.00000 0.00000 0.25000 0.94800 0.02310
Zn 0.00000 0.49431 0.25000 0.80200 0.00980
Al 0.33333 0.66667 0.25112 1.00000 0.00800
Ca1 0.33333 0.66667 0.11288 1.00000 0.00980
Ca2 0.91036 0.38794 0.11169 1.00000 0.01000
Ca3 0.75653 -0.05187 0.09618 1.00000 0.01130
Si1 0.66667 0.33333 0.03155 1.00000 0.00740
Si2 0.75810 0.12460 0.18744 1.00000 0.00760
Si3 0.87270 0.23860 0.31193 1.00000 0.00710
Si4 0.89340 0.20800 0.02173 1.00000 0.00790
O-h1 0.00000 0.00000 0.12290 1.00000 0.01500
O2 0.66667 0.33333 0.07930 1.00000 0.01070
O-h3 0.10000 0.60770 0.07794 1.00000 0.01210
O4 0.72460 -0.05160 0.19881 1.00000 0.01290
O5 0.58710 -0.26820 0.14137 1.00000 0.01220
O6 0.17290 0.51000 0.21832 1.00000 0.01040
O7 0.29490 0.05650 0.19824 1.00000 0.01550
O8 0.51350 0.34780 0.21654 1.00000 0.01060
O9 0.41030 0.27460 0.14053 1.00000 0.01180
O10 0.26000 0.23710 0.01397 1.00000 0.01340
O11 0.50350 0.18970 0.01354 1.00000 0.01350
O12 0.26540 0.04640 0.06664 1.00000 0.01360
H1 0.00000 0.00000 0.14100 1.00000 0.02000
H2 0.11500 0.61000 0.05900 1.00000 0.02000