#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000075.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_9000075
loop_
_publ_author_name
'Miyashiro, A.'
_publ_section_title
;
 Osumilite, a new silicate mineral, and its crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              104
_journal_page_last               116
_journal_volume                  41
_journal_year                    1956
_chemical_formula_sum
'Al4.95 Ca0.12 Fe1.57 H K0.32 Mg1.48 Na0.35 O30 Si9'
_chemical_name_mineral           Osumilite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.17
_cell_length_b                   10.17
_cell_length_c                   14.34
_cell_volume                     1284.463
_exptl_crystal_density_diffrn    2.628
_cod_original_formula_sum
'K.32 Na.35 Ca.12 Mg1.48 Fe1.57 Al4.95 Si9 O30 H'
_cod_database_code               9000075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.00000 0.25000 0.32000
Na 0.00000 0.00000 0.25000 0.35000
Ca 0.00000 0.00000 0.25000 0.12000
Mg 0.33333 0.66667 0.25000 0.74000
Fe1 0.33333 0.66667 0.25000 0.26000
Al 0.50000 0.00000 0.25000 0.65000
Fe2 0.50000 0.00000 0.25000 0.35000
Si 0.10000 0.35000 0.11000 0.75000
Al 0.10000 0.35000 0.11000 0.25000
O1 0.13000 0.42000 0.00000 1.00000
O2 0.21000 0.29000 0.12000 1.00000
O3 0.13000 0.47000 0.17000 1.00000
H2O 0.00000 0.00000 0.00000 1.00000