#------------------------------------------------------------------------------
#$Date: 2018-01-24 18:17:58 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009325.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9009325
loop_
_publ_author_name
'Rius, J.'
'Plana, F.'
_publ_section_title
;
 Contribution to the superstructure resolution of the double layer
 mineral motukoreaite
;
_journal_coden_ASTM              NJMMAW
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              263
_journal_page_last               272
_journal_volume                  1986
_journal_year                    1986
_chemical_compound_source
;
 the Emile Baudot bank, western Mediterranean
;
_chemical_formula_sum            'Al3 H30 Mg6 Na0.667 O33.333 S1.333'
_chemical_name_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.172
_cell_length_b                   9.172
_cell_length_c                   33.51
_cell_volume                     2441.367
_exptl_crystal_density_diffrn    1.731
_cod_duplicate_entry             1100006
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Al3 Mg6 Na.667 S1.333 O33.333 H30'
_cod_database_code               9009325
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 0.00000 0.00000 0.50000 1.00000 0.00760
Mg2 0.33440 0.00000 0.50000 1.00000 0.00990
Al3 0.33333 0.66667 0.50140 1.00000 0.01030
Na 0.00000 0.00000 0.00000 0.66667 0.02170
S 0.66667 0.33333 0.04020 0.66667 0.00670
O1 0.10610 0.21220 0.52890 1.00000 0.02630
O2 0.44080 0.88160 0.53050 1.00000 0.01960
O3 0.45780 0.22890 0.52920 1.00000 0.01360
O4 0.13270 0.43010 0.05530 0.33333 0.02590
O5 0.21620 0.16900 0.05200 0.50000 0.03730
O6 0.54950 0.39230 0.05630 0.33333 0.01520
O7 0.33333 0.66667 0.00420 0.66667 0.01190
H1 0.20000 0.10000 0.11000 1.00000 ?
H2 0.21000 0.41000 0.11000 1.00000 ?
H3 0.56000 0.13000 0.12000 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014801
