#------------------------------------------------------------------------------
#$Date: 2016-02-16 13:49:47 +0100 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/99/9009968.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_9009968
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_paper_doi               10.1016/0022-4596(80)90395-3
_journal_volume                  34
_journal_year                    1980
_chemical_formula_structural     Na2Mg5Si12O30
_chemical_formula_sum            'Mg5 Na2 O30 Si12'
_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                   10.151
_cell_length_b                   10.151
_cell_length_c                   14.288
_cell_volume                     1275.028
_exptl_crystal_density_diffrn    2.564
_cod_original_formula_sum        'Na2 Mg5 Si12 O30'
_cod_database_code               9009968
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
NaA1 0.00000 0.00000 0.25000 0.60000 0.01267
NaA2 0.33333 0.66667 0.00000 0.70000 0.01520
MgM1 0.33333 0.66667 0.25000 1.00000 0.02280
MgM2 0.50000 0.00000 0.25000 1.00000 0.00380
Si 0.76400 0.11600 0.11100 1.00000 0.01267
O1 0.73000 0.12300 0.00000 1.00000 0.00887
O2 0.94500 0.21300 0.13500 1.00000 0.01773
O3 0.65200 0.15600 0.17100 1.00000 0.01140