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#$Date: 2008-04-05 11:13:02 +0300 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100988.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_2100988
loop_
_publ_author_name
'Withers, R. L.'
'Thompson, J. G.'
_publ_section_title
;
 Modulation wave approach to the structural parameterization and
 Rietveld refinement of low carnegieite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              614
_journal_page_last               626
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Na1 Al1 Si1 O4'
_chemical_formula_sum            'Al1 Na1 O4 Si1'
_chemical_formula_weight         142
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2a -2ab'
_symmetry_space_group_name_H-M   'P b 21 a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.261
_cell_length_b                   14.030
_cell_length_c                   5.1566
_cell_volume                     742.35
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.5717
_exptl_crystal_density_diffrn    1.27
_[local]_cod_data_source_file    al0548.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al(1) .966(3) .000 .067(7)
Al(2) .282(3) .254(3) .559(6)
Si(1) .216(3) .129(3) .064(5)
Si(2) .968(3) .875(2) .563(6)
Na(1) .475(3) .250(3) .051(5)
Na(2) .773(3) .507(3) .456(6)
O(1) .067(2) .097(2) .999(8)
O(2) .446(2) .280(2) .502(8)
O(3) .002(5) .905(2) .857(4)
O(4) .249(5) .1530(10) .363(3)
O(5) .806(2) .0360(10) .002(9)
O(6) .1830(10) .3520(10) .503(9)
O(7) .997(4) .968(2) .389(3)
O(8) .246(4) .2170(10) .877(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al(1) Si(1) 3.14(4)
Al(1) Si(2) 3.10(4)
Al(1) O(1) 1.75(3)
Al(1) O(3) 1.76(4)
Al(1) O(5) 1.75(4)
Al(1) O(6) 3.40(4)
Al(1) O(7) 1.75(4)
Al(2) Si(1) 3.21(5)
Al(2) Si(2) 3.08(5)
Al(2) O(2) 1.75(4)
Al(2) O(4) 1.77(4)
Al(2) O(6) 1.73(4)
Al(2) O(8) 1.76(4)
Si(1) O(1) 1.63(4)
Si(1) O(4) 1.61(3)
Si(1) O(5) 1.63(4)
Si(1) O(8) 1.60(4)
Si(2) O(2) 1.63(4)
Si(2) O(3) 1.61(4)
Si(2) O(6) 1.62(3)
Si(2) O(7) 1.61(4)
Na(1) O(1) 2.36(5)
Na(1) O(2) 2.38(5)
Na(1) O(3) 2.41(5)
Na(1) O(4) 3.13(5)
Na(1) O(5) 3.48(4)
Na(1) O(6) 3.45(4)
Na(1) O(7) 3.53(5)
Na(1) O(8) 2.56(5)
Al(1) Si(1) 3.21(4)
Al(1) Si(2) 3.13(4)
Al(1) O(5) 3.54(4)
Al(1) O(7) 3.54(4)
Al(2) Si(1) 3.17(5)
Al(2) Si(2) 3.14(5)
O(1) O(4) 2.76(5)
O(1) O(5) 2.60(3)
O(1) O(8) 2.57(4)
O(4) O(5) 2.56(4)
O(4) O(8) 2.66(2)
O(5) O(8) 2.69(2)
O(1) O(3) 2.87(4)
O(1) O(5) 2.81(3)
O(1) O(7) 2.80(4)
O(3) O(5) 2.83(5)
O(3) O(7) 2.88(3)
O(5) O(7) 2.96(5)
Al(2) O(2) 3.48(4)
Al(2) O(3) 3.43(5)
Al(2) O(8) 3.57(4)
Na(1) O(2) 2.88(5)
Na(1) O(8) 2.84(5)
Na(2) O(1) 3.13(5)
Na(2) O(5) 2.51(5)
Na(2) O(7) 2.55(5)
Na(2) O(1) 3.49(5)
Na(2) O(3) 3.16(5)
Na(2) O(4) 2.26(4)
Na(2) O(5) 2.96(5)
Na(2) O(6) 2.37(4)
Na(2) O(7) 2.85(5)
Na(2) O(8) 3.41(4)
O(2) O(3) 2.59(4)
O(2) O(6) 2.63(2)
O(2) O(7) 2.76(4)
O(3) O(6) 2.76(5)
O(3) O(7) 2.57(3)
O(6) O(7) 2.52(4)
O(2) O(4) 2.79(5)
O(2) O(6) 2.88(2)
O(2) O(8) 2.96(4)
O(4) O(6) 2.96(3)
O(4) O(8) 2.80(2)
O(6) O(8) 2.78(4)