#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101702.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_2101702
loop_
_publ_author_name
'Withers, Ray L.'
'Lobo, Charlene'
'Thompson, John G.'
'Schmid, Siegbert'
_publ_section_title
;
 A Modulation Wave Approach to the Structural Characterization of Three
 New Cristobalite-Related Sodium Magnesiosilicates
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              203
_journal_page_last               220
_journal_paper_doi               10.1107/S0108768196012335
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Al0.15 Mg0.79 Na1.74 O4 Si1.06'
_chemical_formula_weight         157.02
_chemical_name_systematic
;
Sodium magnesiosilicate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.487(7)
_cell_length_b                   14.351(4)
_cell_length_c                   5.243(6)
_cell_measurement_temperature    293
_cell_volume                     789.1(11)
_computing_data_collection       'Siemens ...?'
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens D-5000'
_diffrn_measurement_method       2θ/θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_theta_max         40.0
_diffrn_reflns_theta_min         5.0
_exptl_absorpt_coefficient_mu    7.670
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_F_000             619.04
_cod_data_source_file            ab0354.cif
_cod_data_source_block           Na1point74
_cod_original_cell_volume        789.1(6)
_cod_original_formula_sum        'Na1.74 Mg0.79 Al0.15 Si1.06 O4'
_cod_database_code               2101702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,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 0.9800(10) 0.8130(10) 0.690(2) 0.031(2) 0.5675 Si
M2 0.2740(10) 0.060(2) 0.2890(10) 0.031(2) 0.5675 Si
M1 0.9800(10) 0.8130(10) 0.690(2) 0.031(2) 0.4325 Mg
M2 0.2740(10) 0.060(2) 0.2890(10) 0.031(2) 0.4325 Mg
Na1 0.505(4) 0.058(2) 0.698(7) 0.041(4) 0.435 Na
Na2 0.479(3) 0.049(2) 0.791(7) 0.041(4) 0.435 Na
Na3 0.744(2) 0.306(2) 0.170(5) 0.041(4) 0.435 Na
Na4 0.788(2) 0.326(2) 0.311(5) 0.041(4) 0.435 Na
O1 0.0700(10) 0.9070(10) 0.738(3) 0.054(3) 1 O
O2 0.0260(10) 0.7860(10) 0.367(3) 0.054(3) 1 O
O3 0.2370(10) 0.9560(10) 0.129(3) 0.054(3) 1 O
O4 0.8180(10) 0.8400(10) 0.809(2) 0.054(3) 1 O
