#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2002894
loop_
_publ_author_name
'Thompson, J. G.'
'Withers, R. L.'
'Melnitchenko, A.'
'Palethorpe, S. R.'
_publ_section_title
;
 Cristobalite-Related Phases in the NaAlO~2~--NaAlSiO~4~ System. I. Two
 Tetragonal and Two Orthorhombic Structures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              531
_journal_page_last               546
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Al1.65 Na1.65 O4 Si0.35'
_chemical_formula_weight         156.28
_chemical_name_systematic        ' ?'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.3872(7)
_cell_length_b                   10.3872(7)
_cell_length_c                   7.1589(8)
_cell_measurement_temperature    293
_cell_volume                     772.40(11)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens D-5000'
_diffrn_measurement_method       'profile data from theta/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    2.688
_[local]_cod_data_source_file    ab0390.cif
_[local]_cod_data_source_block   Na1.65Al1.65Si0.35O4
_[local]_cod_chemical_formula_sum_orig 'Na1.65 Al1.65 Si0.35 O4'
_cod_original_cell_volume        772.40(10)
_cod_database_code               2002894
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,3/4-z
y,x,-z
-y,-x,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_type_symbol
M1 0.1530(10) 0.1530(10) 0.000(-) 0.825 0.034(2) Al
M1 0.1530(10) 0.1530(10) 0.000(-) 0.175 0.034(2) Si
M2 0.3990(10) 0.3990(10) 0.500(-) 0.825 0.034(2) Al
M2 0.3990(10) 0.3990(10) 0.500(-) 0.175 0.034(2) Si
M3 0.3940(10) 0.1400(10) 0.263(2) 0.825 0.034(2) Al
M3 0.3940(10) 0.1400(10) 0.263(2) 0.175 0.034(2) Si
Na1 0.164(2) 0.164(2) 0.500(-) 0.84(2) ? Na
Na2 0.4000(10) 0.4000(10) 0.000(-) 0.704(19) ? Na
Na3 0.385(2) 0.099(2) 0.745(8) 0.844(15) ? Na
O1 0.0670(10) 0.118(2) 0.202(2) 1.0 0.128(5) O
O2 0.3140(10) 0.129(2) 0.052(3) 1.0 0.128(5) O
O3 0.3010(10) 0.357(2) 0.683(2) 1.0 0.128(5) O
O4 0.0510(10) 0.339(2) 0.556(3) 1.0 0.128(5) O