#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009964.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_9009964
loop_
_publ_author_name
'Nguyen, N.'
'Choisnet, J.'
'Raveau, B.'
_publ_section_title
;
 Silicates synthetiques a structure milarite
 Locality: synthetic
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               9
_journal_volume                  34
_journal_year                    1980
_chemical_formula_sum            'Fe2 K2 Mg3 O30 Si12'
_chemical_name_mineral           Chayesite
_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                   10.22
_cell_length_b                   10.22
_cell_length_c                   14.176
_cell_volume                     1282.290
_exptl_crystal_density_diffrn    2.797
_[local]_cod_chemical_formula_sum_orig 'K2 (Mg3 Fe2) Si12 O30'
_cod_database_code               9009964
_amcsd_database_code             AMCSD#0013546
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
_atom_site_U_iso_or_equiv
KA1 0.00000 0.00000 0.25000 1.00000 0.01013
KA2 0.33333 0.66667 0.00000 0.50000 0.00760
MgM1 0.33333 0.66667 0.25000 0.80000 0.02026
FeM1 0.33333 0.66667 0.25000 0.20000 0.02026
MgM2 0.50000 0.00000 0.25000 0.46670 0.01646
FeM2 0.50000 0.00000 0.25000 0.53330 0.01646
Si 0.76300 0.11000 0.11400 1.00000 0.01393
O1 0.73800 0.11600 0.00000 1.00000 0.00127
O2 0.93600 0.20700 0.13600 1.00000 0.00127
O3 0.65100 0.15200 0.16600 1.00000 0.01013