#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002892.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_2002892
loop_
_publ_author_name
'Thompson, John G'
'Withers, Ray L.'
'Melnitchenko, Alexandra'
'Palethorpe, Stephen 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_paper_doi               10.1107/S0108768197019927
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Al1.95 Na1.95 O4 Si0.05'
_chemical_formula_weight         162.85
_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            2
_cell_length_a                   5.2997(6)
_cell_length_b                   5.2997(6)
_cell_length_c                   7.0758(9)
_cell_measurement_temperature    293
_cell_volume                     198.74(4)
_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    2.722
_cod_data_source_file            ab0390.cif
_cod_data_source_block           Na1.95Al1.95Si0.05O4
_cod_original_formula_sum        'Na1.95 Al1.95 Si0.05 O4'
_cod_database_code               2002892
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
M 0.3061(3) 0.3061(3) 0.000 0.0260(10) 0.975 Al
M 0.3061(3) 0.3061(3) 0.000 0.0260(10) 0.025 Si
Na 0.2891(4) 0.2891(4) 0.500 0.0470(10) 0.975 Na
O 0.2337(5) 0.1270(5) 0.1989(4) 0.0270(10) 1.0 O
