#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011157
_chemical_name_systematic
;
Sodium lithium aluminium silicon oxise sulfide hydrate *
;
_chemical_name_mineral             'Lithiu'
_chemical_compound_source          'ultramarine - artificial'
_chemical_formula_structural       'Na4 Li4 Al6 Si6 S2.05 O24 (H2 O).85'
_chemical_formula_analytical       'Si5.86 Al6.14 S2.11 Na1.68 Li4.86 O24'
_chemical_formula_sum            'Al6 H1.7 Li4 Na4 O24.85 S2.05 Si6'
_[local]_cod_chemical_formula_sum_orig 'H1.7 Al6 Li4 Na4 O24.85 S2.05 Si6'
_publ_section_title
;
Roentgenographische Strukturuntersuchungen von Ultramarinblau und
seinen Reaktionsprodukten
;
loop_
_publ_author_name
  'Podschus, E'
  'Hofmann, U'
  'Leschewski, K'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    228
_journal_year                      1936
_journal_page_first                305
_journal_page_last                 333
_cell_length_a                     8.68
_cell_length_b                     8.68
_cell_length_c                     8.68
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       654.0
_cell_formula_units_Z              1
_exptl_crystal_density_meas        2.1
_symmetry_space_group_name_H-M     'P -4 3 n'
_symmetry_Int_Tables_number        218
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '1/2+x,1/2+z,1/2+y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2-x,1/2-z,1/2+y'
  '1/2-y,1/2-x,1/2+z'
  '1/2-z,1/2-y,1/2+x'
  '1/2+x,1/2-z,1/2-y'
  '1/2+y,1/2-x,1/2-z'
  '1/2+z,1/2-y,1/2-x'
  '1/2-x,1/2+z,1/2-y'
  '1/2-y,1/2+x,1/2-z'
  '1/2-z,1/2+y,1/2-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Li1+   1.000
  Al3+   3.000
  Si4+   4.000
  O2-   -2.000
  S1-   -0.833
  S2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Na1   Na1+   8 e 0.194(9) 0.194(9) 0.194(9) 0.5  0 d
  Li1   Li1+   8 e 0.194(9) 0.194(9) 0.194(9) 0.5  0 d
  Al1   Al3+   6 c 0.5 0. 0.25 1.  0 d
  Si1   Si4+   6 d 0. 0.5 0.25 1.  0 d
  O1    O2-   24 i 0.143(6) 0.444(6) 0.154(6) 1.  0 d
  S1    S1-   12 f 0.110(6) 0. 0. 0.15  0 d
  S2    S2-    2 a 0. 0. 0. 0.125  0 d
  O2    O2-    2 a 0. 0. 0. 0.425  2 d
  H1    H1+    2 a -1. -1. -1. 0.85  0 dum