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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011579.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_9011579
loop_
_publ_author_name
'Angel, R. J.'
'Gasparik, T.'
'Ross, N. L.'
'Finger, L. W.'
'Prewitt, C. T.'
'Hazen, R. M.'
_publ_section_title
;
 A silica-rich sodium pyroxene phase with six-coordinated silicon
 Locality: synthetic
;
_journal_name_full               Nature
_journal_page_first              156
_journal_page_last               158
_journal_volume                  335
_journal_year                    1988
_chemical_formula_structural     Na(Mg0.5Si0.5)Si2O6
_chemical_formula_sum            'Mg Na2 O12 Si5'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.13
_cell_angle_gamma                90
_cell_length_a                   9.418
_cell_length_b                   8.647
_cell_length_c                   5.274
_cell_volume                     408.178
_exptl_crystal_density_diffrn    3.277
_[local]_cod_chemical_formula_sum_orig 'Mg Si5 Na2 O12'
_cod_database_code               9011579
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2-z
1/2+x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
MgM1 0.00690 0.00833 0.00522 0.00000 0.00114 0.00000
SiM1(1) 0.00609 0.00492 0.00458 0.00000 0.00205 0.00000
NaM2 0.01380 0.00871 0.00764 0.00000 0.00136 0.00000
NaM2(1) 0.02273 0.00947 0.01158 0.00000 -0.00250 0.00000
SiT1 0.00487 0.00530 0.00445 -0.00039 0.00136 -0.00044
SiT2 0.00487 0.00606 0.00496 0.00000 0.00227 0.00022
O1(1) 0.00487 0.00947 0.00484 -0.00039 0.00159 0.00044
O1(2) 0.00487 0.00795 0.00382 0.00078 0.00023 -0.00022
O2(1) 0.00812 0.00682 0.00675 -0.00196 0.00227 -0.00088
O2(2) 0.00893 0.00720 0.00929 0.00196 0.00273 0.00022
O3(1) 0.00609 0.00985 0.00636 -0.00039 0.00205 -0.00263
O3(2) 0.00649 0.00947 0.00547 -0.00078 0.00136 0.00154
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.75000 0.65490 0.25000 0.00709
SiM1(1) 0.75000 0.84690 0.75000 0.00507
NaM2 0.75000 0.05130 0.25000 0.01051
NaM2(1) 0.75000 0.45670 0.75000 0.01646
SiT1 0.04470 0.84860 0.22700 0.00494
SiT2 0.03720 0.66520 0.73550 0.00507
O1(1) 0.86200 0.84430 0.10170 0.00633
O1(2) 0.85670 0.69340 0.65620 0.00583
O2(1) 0.12340 0.01460 0.30770 0.00722
O2(2) 0.09820 0.49500 0.79110 0.00861
O3(1) 0.11280 0.76650 0.01190 0.00735
O3(2) 0.09300 0.75270 0.50700 0.00722