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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1101024.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_1101024
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Monatshefte
;
_journal_volume                    1986
_journal_year                      1986
_journal_page_first                263
_journal_page_last                 272
_publ_section_title
;
Contribution to the superstructure resolution of the double layer
mineral motukoreaite
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Rius, J'
  'Plana, F'
_chemical_name_systematic
;
Magnesium aluminium sodium hydroxide sulfate carbonate hydrate
(5.6/3.4/.6/18/1.3/.7/12)
;
_chemical_name_mineral             'Motukoreaite'
_chemical_formula_analytical
;
Mg6 Al3 Na.66 (S O4)1.32 (O H)18 (H2 O)12 O97.74 H
;
_chemical_formula_sum            'Al3.4 H42 Mg5.6 Na0.6 O37.3 S1.3'
_[local]_cod_chemical_formula_sum_orig 'H42 Al3.4 Mg5.6 Na.6 O37.3 S1.3'
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
_cell_length_a                     9.172(2)
_cell_length_b                     9.172(2)
_cell_length_c                     33.50999(1000)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2441.4
_cell_formula_units_Z              3
_exptl_crystal_density_meas        1.8
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Mg2+   2.000
  Na1+   1.000
  S6+    6.000
  O2-   -2.000
  H1+    1.000
  C4+    4.000
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
  Al1   Al3+   3 b 0. 0. 0.5 1.  0 d
  Mg1   Mg2+  18 g 0.3344(8) 0. 0.5 1.  0 d
  Al2   Al3+   6 c 0.3333 0.6666 0.5014(3) 1.  0 d
  Na1   Na1+   3 a 0. 0. 0. 0.66(2)  0 d
  S1    S6+    6 c 0.6666 0.3333 0.0402(4) 0.66(2)  0 d
  O1    O2-   18 h 0.1061(9) 0.2122(9) 0.5289(4) 1.  1 d
  O2    O2-   18 h 0.4408(9) 0.8816(9) 0.5305(4) 1.  1 d
  O3    O2-   18 h 0.4578(8) 0.2289(8) 0.5292(3) 1.  1 d
  O4    O2-   36 i 0.1327(33) 0.4301(37) 0.0553(9) 0.33(1)  2 d
  O5    O2-   36 i 0.2162(28) 0.1690(25) 0.0520(6) 0.5  2 d
  O6    O2-   36 i 0.5495(35) 0.3923(34) 0.0563(6) 0.33(1)  0 d
  O7    O2-    6 c 0.3333 0.6666 0.0042(1) 0.66(2)  0 d
  H1    H1+   36 i -1. -1. -1. 3.5  0 dum
  C1    C4+   36 i -1. -1. -1. 0.056  0 dum
_cod_database_code 1101024