#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015989.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_9015989
loop_
_publ_author_name
'Zheng, H.'
'Bailey, S. W.'
_publ_section_title
;
 Refinement of an amesite-2H1 polytype from Postmasburg, South Africa
 Note: polytype 2H1
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              301
_journal_page_last               310
_journal_paper_doi               10.1346/CCMN.1997.0450301
_journal_volume                  45
_journal_year                    1997
_chemical_compound_source        'Postmasburg, South Africa'
_chemical_formula_sum            'Al2 H4 Mg2 O9 Si'
_chemical_name_mineral           Amesite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_cell_angle_alpha                90.06
_cell_angle_beta                 90.30
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.299
_cell_length_b                   9.181
_cell_length_c                   14.050
_cell_volume                     683.524
_database_code_amcsd             0018811
_exptl_crystal_density_diffrn    2.708
_cod_original_formula_sum        'Mg2 Al2 Si O9 H4'
_cod_database_code               9015989
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,y+1/2,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
MgM1 0.16990 0.16950 0.23410 0.87000 0.00760 Mg 0
AlM1 0.16990 0.16950 0.23410 0.13000 0.00760 Al 0
AlM2 0.66630 0.00070 0.23410 0.62000 0.00920 Al 0
MgM2 0.66630 0.00070 0.23410 0.38000 0.00920 Mg 0
MgM3 0.66970 0.33220 0.23450 0.85000 0.00820 Mg 0
AlM3 0.66970 0.33220 0.23450 0.15000 0.00820 Al 0
SiT1 0.50000 0.16670 0.03830 0.72000 0.00840 Si 0
AlT1 0.50000 0.16670 0.03830 0.28000 0.00840 Al 0
AlT2 0.00120 0.33600 0.03880 0.72000 0.01100 Al 0
SiT2 0.00120 0.33600 0.03880 0.28000 0.01100 Si 0
O1 0.49700 0.16320 0.15820 1.00000 0.00800 O 0
O2 -0.00300 0.33750 0.16140 1.00000 0.01100 O 0
O3 0.58400 0.00360 -0.00230 1.00000 0.01600 O 0
O4 0.21500 0.21200 -0.00360 1.00000 0.01600 O 0
O5 0.70700 0.29200 0.00170 1.00000 0.02000 O 0
O-h1 -0.01100 -0.00100 0.16150 1.00000 0.01100 O 0
O-h2 0.33000 -0.00300 0.30300 1.00000 0.02400 O 0
O-h3 0.32600 0.33600 0.30290 1.00000 0.02200 O 0
O-h4 -0.17300 0.15900 0.30300 1.00000 0.01800 O 0
AlM11 0.34060 0.33480 0.73420 0.50000 0.00810 Al 0
MgM11 0.34060 0.33480 0.73420 0.50000 0.00810 Mg 0
MgM22 0.34300 0.00300 0.73450 0.90000 0.00890 Mg 0
AlM22 0.34300 0.00300 0.73450 0.10000 0.00890 Al 0
AlM33 0.84090 0.17060 0.73430 0.50000 0.00810 Al 0
MgM33 0.84090 0.17060 0.73430 0.50000 0.00810 Mg 0
AlT11 0.50970 0.17060 0.53900 0.72000 0.01200 Al 0
SiT11 0.50970 0.17060 0.53900 0.28000 0.01200 Si 0
SiT22 0.00830 0.33440 0.53860 0.72000 0.01000 Si 0
AlT22 0.00830 0.33440 0.53860 0.28000 0.01000 Al 0
Oll 0.51900 0.17800 0.66200 1.00000 0.01200 O 0
O22 0.01800 0.33300 0.65810 1.00000 0.01400 O 0
O33 0.42900 0.00030 0.50010 1.00000 0.01400 O 0
O44 0.29000 0.29000 0.49600 1.00000 0.01500 O 0
O55 0.79900 0.21300 0.49720 1.00000 0.02200 O 0
O-hll 0.00700 0.00400 0.66270 1.00000 0.01300 O 0
O-h22 0.17900 0.17700 0.80370 1.00000 0.01900 O 0
O-h33 0.19100 0.50500 0.80400 1.00000 0.01500 O 0
O-h44 0.67700 0.33300 0.80470 1.00000 0.01800 O 0
H1 0.98400 0.99800 0.08900 1.00000 ? H 0
H2 0.35300 0.96900 0.37100 1.00000 ? H 0
H3 0.30800 0.32500 0.37400 1.00000 ? H 0
H4 0.84600 0.16900 0.37800 1.00000 ? H 0
H11 0.00600 0.00400 0.58800 1.00000 ? H 0
H22 0.19000 0.19700 0.87600 1.00000 ? H 0
H33 0.16200 0.50500 0.87800 1.00000 ? H 0
H44 0.68500 0.31500 0.87600 1.00000 ? H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:23:32+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018811
