#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009966.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_9009966
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            'Cu2 K2 Mg3 O30 Si12'
_chemical_name_mineral           K2Mg3Cu2Si12O30
_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                   10.169
_cell_length_b                   10.169
_cell_length_c                   14.182
_cell_volume                     1270.061
_exptl_crystal_density_diffrn    2.864
_[local]_cod_chemical_formula_sum_orig 'K2 (Mg3 Cu2) Si12 O30'
_cod_database_code               9009966
_amcsd_database_code             AMCSD#0013548
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 0.01646
KA2 0.33333 0.66667 0.00000 0.50000 0.01140
MgM1 0.33333 0.66667 0.25000 0.87500 0.02786
CuM1 0.33333 0.66667 0.25000 0.12500 0.02786
MgM2 0.50000 0.00000 0.25000 0.41670 0.02026
CuM2 0.50000 0.00000 0.25000 0.58330 0.02026
Si 0.76400 0.11000 0.11000 1.00000 0.00507
O1 0.74700 0.13100 0.00000 1.00000 0.01773
O2 0.93100 0.21200 0.14000 1.00000 0.00127
O3 0.66200 0.15700 0.16500 1.00000 0.00380