#------------------------------------------------------------------------------
#$Date: 2018-01-24 18:17:58 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/17/1541731.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_1541731
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 fuer 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            'C0.672 H33.88 Al3 Mg6 Na0.66 O33.236 S1.32'
_chemical_name_mineral           Motukoreaite
_chemical_name_systematic
;
Mg6 Al3 Na0.66 (O H)18 (S O4)1.32 (C O3)0.672 (H2 O)7.94
;
_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(2)
_cell_length_b                   9.172(2)
_cell_length_c                   33.51(1)
_cell_volume                     2441.367
_cod_duplicate_entry             1100006
_cod_data_source_file            Rius_NJMMAW_1986_1354.cif
_cod_data_source_block           C0.672H33.88Al3Mg6Na0.66O33.236S1.32
_cod_database_code               1541731
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 Al+3 0 0 0.5 1 0.00760
Mg2 Mg+2 0.3344 0 0.5 1 0.00990
Al3 Al+3 0.3333 0.6666 0.5014 1 0.01030
Na1 Na+1 0 0 0 0.66 0.02170
S1 S+6 0.6666 0.3333 0.0402 0.66 0.00670
O1 O-2 0.1061 0.2122 0.5289 1 0.02630
O2 O-2 0.4408 0.8816 0.5305 1 0.01960
O3 O-2 0.4578 0.2289 0.5292 1 0.01360
O4 O-2 0.1327 0.4301 0.0553 0.33 0.02590
O5 O-2 0.2162 0.169 0.052 0.5 0.03730
O6 O-2 0.5495 0.3923 0.0563 0.33 0.01520
O7 O-2 0.3333 0.6666 0.0042 0.66 0.01190
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014801
