#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/31/9003103.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_9003103
loop_
_publ_author_name
'Capitani, G.'
'Mellini, M.'
_publ_section_title
;
 The modulated crystal structure of antigorite: The m = 17 polysome
;
_journal_name_full               'American Mineralogist'
_journal_page_first              147
_journal_page_last               158
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'H79 Mg48 O147 Si34'
_chemical_name_mineral           Antigorite
_space_group_IT_number           6
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.32
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   43.505
_cell_length_b                   9.251
_cell_length_c                   7.263
_cell_volume                     2922.326
_database_code_amcsd             0003192
_exptl_crystal_density_diffrn    2.587
_cod_original_formula_sum        'Si34 Mg48 O147 H79'
_cod_database_code               9003103
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiT1 0.02160 0.16630 0.50460 0.00900 Si 0
SiT2 0.08170 0.33420 0.46770 0.00900 Si 0
SiT3 0.14120 0.16540 0.43980 0.00700 Si 0
SiT4 0.20070 0.33410 0.42940 0.00600 Si 0
SiT5 0.26100 0.16640 0.42720 0.00600 Si 0
SiT6 0.32140 0.33400 0.43110 0.00500 Si 0
SiT7 0.38190 0.16610 0.44460 0.00500 Si 0
SiT8 0.44180 0.33360 0.46910 0.00800 Si 0
SiT9 0.50100 0.16540 0.50500 0.00500 Si 0
SiT10 0.55750 0.16460 -0.23120 0.00700 Si 0
SiT11 0.61690 0.33390 -0.19150 0.00600 Si 0
SiT12 0.67640 0.16630 -0.17250 0.00500 Si 0
SiT13 0.73670 0.33260 -0.16130 0.00600 Si 0
SiT14 0.79700 0.16550 -0.15910 0.00400 Si 0
SiT15 0.85740 0.33320 -0.16520 0.00700 Si 0
SiT16 0.91730 0.16560 -0.18480 0.00700 Si 0
SiT17 0.97660 0.33530 -0.22260 0.01200 Si 0
MgM1A 0.03010 0.00000 0.12540 0.01500 Mg 0
MgM1B 0.03020 0.33360 0.12450 0.01500 Mg 0
MgM2A 0.09310 0.50000 0.08500 0.01700 Mg 0
MgM2B 0.09300 0.16570 0.08290 0.01500 Mg 0
MgM3A 0.15560 0.00000 0.06080 0.01700 Mg 0
MgM3B 0.15540 0.33360 0.05940 0.01200 Mg 0
MgM4A 0.21790 0.50000 0.04880 0.01200 Mg 0
MgM4B 0.21770 0.16670 0.04940 0.01600 Mg 0
MgM5A 0.27980 0.00000 0.04830 0.00700 Mg 0
MgM5B 0.27950 0.33350 0.04820 0.01300 Mg 0
MgM6A 0.34200 0.50000 0.05540 0.01100 Mg 0
MgM6B 0.34190 0.16670 0.05520 0.00800 Mg 0
MgM7A 0.40440 0.00000 0.07270 0.01100 Mg 0
MgM7B 0.40420 0.33340 0.07160 0.01100 Mg 0
MgM8A 0.46720 0.50000 0.10090 0.01200 Mg 0
MgM8B 0.46700 0.16600 0.09980 0.01200 Mg 0
MgM9A 0.52980 0.00000 0.13790 0.01200 Mg 0
MgM9B 0.52990 0.33340 0.13800 0.01300 Mg 0
MgM10A 0.59210 0.50000 0.17560 0.01300 Mg 0
MgM10B 0.59240 0.16610 0.17500 0.01400 Mg 0
MgM11A 0.65420 0.00000 0.20350 0.01100 Mg 0
MgM11B 0.65410 0.33360 0.20460 0.01200 Mg 0
MgM12A 0.71650 0.50000 0.21740 0.01600 Mg 0
MgM12B 0.71640 0.16610 0.21750 0.01400 Mg 0
MgM13A 0.77870 0.00000 0.22540 0.01600 Mg 0
MgM13B 0.77860 0.33320 0.22290 0.00800 Mg 0
MgM14A 0.84140 0.50000 0.22210 0.01100 Mg 0
MgM14B 0.84140 0.16610 0.21960 0.01000 Mg 0
MgM15A 0.90400 0.00000 0.21000 0.00800 Mg 0
MgM15B 0.90400 0.33380 0.20490 0.01500 Mg 0
MgM16A 0.96690 0.50000 0.17270 0.01400 Mg 0
MgM16B 0.96710 0.16690 0.17210 0.01500 Mg 0
OA1 0.01210 0.16770 0.28080 0.01200 O 0
OA2 0.07570 0.33280 0.24630 0.01500 O 0
OA3 0.13760 0.16650 0.22180 0.01000 O 0
OA4 0.19910 0.33440 0.21400 0.01400 O 0
OA5 0.26060 0.16600 0.20650 0.01200 O 0
OA6 0.32230 0.33320 0.21750 0.01200 O 0
OA7 0.38350 0.16640 0.22410 0.01500 O 0
OA8 0.44520 0.33290 0.25030 0.01800 O 0
OA9 0.50780 0.16800 0.28470 0.01500 O 0
OA10 0.55200 0.16640 -0.00530 0.01700 O 0
OA11 0.61460 0.33380 0.02850 0.01100 O 0
OA12 0.67590 0.16700 0.05460 0.01400 O 0
OA13 0.73740 0.33260 0.06960 0.01500 O 0
OA14 0.79880 0.16670 0.06770 0.01700 O 0
OA15 0.86020 0.33300 0.06230 0.01600 O 0
OA16 0.92210 0.16520 0.03440 0.02400 O 0
OA17 0.98470 0.33220 -0.00420 0.02500 O 0
OB1A 0.02300 0.00000 0.57830 0.03700 O 0
OB1B 0.05690 0.24530 0.58900 0.03200 O 0
OB2A 0.08100 0.50000 0.54730 0.01300 O 0
OB2B 0.11380 0.25980 0.52810 0.02800 O 0
OB3A 0.13930 0.00000 0.52010 0.00600 O 0
OB3B 0.17210 0.24090 0.51570 0.02300 O 0
OB4A 0.19930 0.50000 0.50930 0.01200 O 0
OB4B 0.23150 0.26240 0.51050 0.01900 O 0
OB5A 0.25870 0.00000 0.50680 0.01000 O 0
OB5B 0.29220 0.23810 0.51410 0.01500 O 0
OB6A 0.31970 0.50000 0.51370 0.00600 O 0
OB6B 0.35270 0.26140 0.52430 0.01200 O 0
OB7A 0.37910 0.00000 0.52620 0.00600 O 0
OB7B 0.41300 0.23300 0.53830 0.00900 O 0
OB8A 0.43690 0.50000 0.54520 0.01200 O 0
OB8B 0.47210 0.26640 0.56730 0.02800 O 0
OB9A 0.49360 0.00000 0.57320 0.01800 O 0
OB9B 0.52900 0.22370 -0.35400 0.02300 O 0
OB10A 0.56660 0.00000 -0.30600 0.02100 O 0
OB10B 0.58650 0.26470 -0.29310 0.01900 O 0
OB11A 0.61900 0.50000 -0.27000 0.15400 O 0
OB11B 0.64650 0.24700 -0.26060 0.01900 O 0
OB12A 0.67670 0.00000 -0.24300 0.14500 O 0
OB12B 0.70530 0.25330 -0.24570 0.02000 O 0
OB13A 0.73690 0.50000 -0.24200 0.08000 O 0
OB13B 0.76540 0.24400 -0.23970 0.01800 O 0
OB14A 0.79780 0.00000 -0.24600 0.09400 O 0
OB14B 0.82510 0.25860 -0.24320 0.01500 O 0
OB15A 0.85980 0.50000 -0.24800 0.09100 O 0
OB15B 0.88480 0.23750 -0.25240 0.01800 O 0
OB16A 0.91550 0.00000 -0.27600 0.08900 O 0
OB16B 0.94310 0.26200 -0.28070 0.02600 O 0
OB17A 0.97160 0.50000 -0.33300 0.23000 O 0
OB17B 0.00000 0.23430 0.67600 0.07300 O 0
O-HV0 0.01170 0.50000 0.27840 0.02100 O 0
O-HV1 0.07460 0.00000 0.24110 0.01100 O 0
O-HV2 0.13640 0.50000 0.21710 0.01300 O 0
O-HV3 0.19870 0.00000 0.20630 0.01400 O 0
O-HV4 0.26080 0.50000 0.19960 0.01400 O 0
O-HV5 0.32180 0.00000 0.20800 0.01200 O 0
O-HV6 0.38320 0.50000 0.21990 0.01300 O 0
O-HV7 0.44470 0.00000 0.24520 0.01700 O 0
O-HV8 0.50700 0.50000 0.27660 0.01900 O 0
O-HV9 0.55180 0.50000 -0.00390 0.01300 O 0
O-HV10 0.61430 0.00000 0.02980 0.01200 O 0
O-HV11 0.67590 0.50000 0.05290 0.01600 O 0
O-HV12 0.73740 0.00000 0.06760 0.01600 O 0
O-HV13 0.79920 0.50000 0.06650 0.01700 O 0
O-HV14 0.86020 0.00000 0.05950 0.02500 O 0
O-HV15 0.92160 0.50000 0.03460 0.02400 O 0
O-HV16 0.98460 0.00000 0.00220 0.02700 O 0
OW1A 0.04790 0.50000 -0.02990 0.02500 O 0
OW1B 0.04830 0.16700 -0.03490 0.02500 O 0
OW2A 0.11210 0.00000 -0.05990 0.01800 O 0
OW2B 0.11260 0.33200 -0.05820 0.01600 O 0
OW3A 0.17520 0.50000 -0.08050 0.01600 O 0
OW3B 0.17500 0.16710 -0.08290 0.01200 O 0
OW4A 0.23840 0.00000 -0.08940 0.01300 O 0
OW4B 0.23840 0.33320 -0.08860 0.01300 O 0
OW5A 0.30060 0.50000 -0.08550 0.01400 O 0
OW5B 0.30100 0.16610 -0.08500 0.01500 O 0
OW6A 0.36380 0.00000 -0.07500 0.01100 O 0
OW6B 0.36390 0.33390 -0.07540 0.01300 O 0
OW7A 0.42700 0.50000 -0.04860 0.01500 O 0
OW7B 0.42710 0.16640 -0.05310 0.01500 O 0
OW8A 0.48970 0.00000 -0.02390 0.01100 O 0
OW8B 0.48980 0.33210 -0.02470 0.01300 O 0
OW9A 0.56950 0.00000 0.29240 0.02300 O 0
OW9B 0.56980 0.33240 0.29370 0.02000 O 0
OW10A 0.63230 0.50000 0.32770 0.01800 O 0
OW10B 0.63290 0.16790 0.32670 0.01300 O 0
OW11A 0.69550 0.00000 0.34400 0.01900 O 0
OW11B 0.69600 0.33300 0.34540 0.02200 O 0
OW12A 0.75870 0.50000 0.35260 0.02000 O 0
OW12B 0.75840 0.16880 0.35340 0.01700 O 0
OW13A 0.82150 0.00000 0.35260 0.02000 O 0
OW13B 0.82130 0.33300 0.35010 0.02100 O 0
OW14A 0.88440 0.50000 0.34180 0.01800 O 0
OW14B 0.88450 0.16690 0.34130 0.02000 O 0
OW15A 0.94910 0.00000 0.31950 0.01800 O 0
OW15B 0.94920 0.33310 0.31560 0.01600 O 0
HI0 0.01170 0.50000 0.41700 0.20000 H 0
HI1 0.07460 0.00000 0.37900 0.20000 H 0
HI2 0.13640 0.50000 0.35600 0.20000 H 0
HI3 0.19870 0.00000 0.34400 0.20000 H 0
HI4 0.26080 0.50000 0.33600 0.20000 H 0
HI5 0.32180 0.00000 0.34400 0.20000 H 0
HI6 0.38320 0.50000 0.35700 0.20000 H 0
HI7 0.44470 0.00000 0.38500 0.20000 H 0
HI8 0.50700 0.50000 0.41400 0.20000 H 0
HI9 0.55180 0.50000 -0.14300 0.20000 H 0
HI10 0.61430 0.00000 -0.10900 0.20000 H 0
HI11 0.67590 0.50000 -0.08600 0.20000 H 0
HI12 0.73740 0.00000 -0.07000 0.20000 H 0
HI13 0.79920 0.50000 -0.07100 0.20000 H 0
HI14 0.86020 0.00000 -0.07900 0.20000 H 0
HI15 0.92160 0.50000 -0.10400 0.20000 H 0
HI16 0.98460 0.00000 -0.13600 0.20000 H 0
H1A 0.04790 0.50000 -0.16800 0.08200 H 0
H1B 0.04830 0.16700 -0.17200 0.08200 H 0
H2A 0.11210 0.00000 -0.19800 0.08200 H 0
H2B 0.11260 0.33200 -0.19700 0.08200 H 0
H3A 0.17520 0.50000 -0.21800 0.08200 H 0
H3B 0.17500 0.16710 -0.22200 0.08200 H 0
H4A 0.23840 0.00000 -0.22400 0.08200 H 0
H4B 0.23840 0.33320 -0.22100 0.08200 H 0
H5A 0.30060 0.50000 -0.22200 0.08200 H 0
H5B 0.30100 0.16610 -0.22000 0.08200 H 0
H6A 0.36380 0.00000 -0.21200 0.08200 H 0
H6B 0.36390 0.33390 -0.21300 0.08200 H 0
H7A 0.42700 0.50000 -0.18700 0.08200 H 0
H7B 0.42710 0.16640 -0.19300 0.08200 H 0
H8A 0.48970 0.00000 -0.16100 0.08200 H 0
H8B 0.48980 0.33210 -0.16100 0.08200 H 0
H9A 0.56950 0.00000 0.43000 0.08200 H 0
H9B 0.56980 0.33240 0.43300 0.08200 H 0
H10A 0.63230 0.50000 0.46400 0.08200 H 0
H10B 0.63290 0.16790 0.46600 0.08200 H 0
H11A 0.69550 0.00000 0.48000 0.08200 H 0
H11B 0.69600 0.33300 0.48200 0.08200 H 0
H12A 0.75870 0.50000 0.48800 0.08200 H 0
H12B 0.75840 0.16880 0.48800 0.08200 H 0
H13A 0.82150 0.00000 0.48800 0.08200 H 0
H13B 0.82130 0.33300 0.48500 0.08200 H 0
H14A 0.88440 0.50000 0.48000 0.08200 H 0
H14B 0.88450 0.16690 0.48300 0.08200 H 0
H15A 0.94910 0.00000 0.45900 0.08200 H 0
H15B 0.94920 0.33310 0.45300 0.08200 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
;
2023-05-23T09:14:08+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:25+03:00
;Changed the following '_atom_site_aniso_label' values:
'OHV0' -> 'O-HV0'
'OHV1' -> 'O-HV1'
'OHV2' -> 'O-HV2'
'OHV3' -> 'O-HV3'
'OHV4' -> 'O-HV4'
'OHV5' -> 'O-HV5'
'OHV6' -> 'O-HV6'
'OHV7' -> 'O-HV7'
'OHV8' -> 'O-HV8'
'OHV9' -> 'O-HV9'
'OHV10' -> 'O-HV10'
'OHV11' -> 'O-HV11'
'OHV14' -> 'O-HV14'
'OHV15' -> 'O-HV15'
'OHV16' -> 'O-HV16'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003192
