#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004514.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_9004514
loop_
_publ_author_name
'Uehara, S.'
_publ_section_title
;
 TEM and XRD study of antigorite superstructures
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1595
_journal_page_last               1605
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'H62 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                 91.6
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   43.3
_cell_length_b                   9.23
_cell_length_c                   7.27
_cell_volume                     2904.388
_database_code_amcsd             0005589
_exptl_crystal_density_diffrn    2.593
_cod_original_formula_sum        'Mg48 Si34 (O147 H62)'
_cod_database_code               9004514
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_type_symbol
_atom_site_attached_hydrogens
Mg 0.03100 0.00000 0.51900 Mg 0
Mg 0.03100 0.33333 0.51900 Mg 0
Mg 0.09400 0.16667 0.54800 Mg 0
Mg 0.09400 0.50000 0.54800 Mg 0
Mg 0.15600 0.00000 0.57100 Mg 0
Mg 0.15600 0.33333 0.57100 Mg 0
Mg 0.21900 0.16667 0.58300 Mg 0
Mg 0.21900 0.50000 0.58300 Mg 0
Mg 0.28200 0.00000 0.58300 Mg 0
Mg 0.28200 0.33333 0.58300 Mg 0
Mg 0.34400 0.16667 0.57500 Mg 0
Mg 0.34400 0.50000 0.57500 Mg 0
Mg 0.40700 0.00000 0.56300 Mg 0
Mg 0.40700 0.33333 0.56300 Mg 0
Mg 0.46800 0.16667 0.53300 Mg 0
Mg 0.46800 0.50000 0.53300 Mg 0
Mg 0.53200 0.00000 0.48100 Mg 0
Mg 0.53200 0.33333 0.48100 Mg 0
Mg 0.59400 0.16667 0.45200 Mg 0
Mg 0.59400 0.50000 0.45200 Mg 0
Mg 0.65600 0.00000 0.42900 Mg 0
Mg 0.65600 0.33333 0.42900 Mg 0
Mg 0.71800 0.16667 0.41700 Mg 0
Mg 0.71800 0.50000 0.41700 Mg 0
Mg 0.78100 0.00000 0.41700 Mg 0
Mg 0.78100 0.33333 0.41700 Mg 0
Mg 0.84400 0.16667 0.42500 Mg 0
Mg 0.84400 0.50000 0.42500 Mg 0
Mg 0.90600 0.00000 0.43800 Mg 0
Mg 0.90600 0.33333 0.43800 Mg 0
Mg 0.96900 0.16667 0.46700 Mg 0
Mg 0.96900 0.50000 0.46700 Mg 0
Si 0.05700 0.16667 0.13900 Si 0
Si 0.11700 0.33333 0.16400 Si 0
Si 0.17700 0.16667 0.18000 Si 0
Si 0.23700 0.33333 0.18700 Si 0
Si 0.29900 0.16667 0.18900 Si 0
Si 0.35800 0.33333 0.18500 Si 0
Si 0.41800 0.16667 0.16400 Si 0
Si 0.47700 0.33333 0.12300 Si 0
Si 0.52300 0.16667 0.87800 Si 0
Si 0.58200 0.33333 0.83600 Si 0
Si 0.64200 0.16667 0.81500 Si 0
Si 0.70100 0.33333 0.81100 Si 0
Si 0.76300 0.16667 0.81300 Si 0
Si 0.82300 0.33333 0.82000 Si 0
Si 0.88300 0.16667 0.83600 Si 0
Si 0.94300 0.33333 0.86100 Si 0
Si 0.99900 0.33333 0.08900 Si 0
O-H 0.11700 0.00000 0.39100 O 1
O-H 0.24000 0.00000 0.41400 O 1
O-H 0.36200 0.00000 0.39900 O 1
O-H 0.48200 0.00000 0.34800 O 1
O-H 0.57800 0.00000 0.61500 O 1
O-H 0.69900 0.00000 0.59000 O 1
O-H 0.82100 0.00000 0.59300 O 1
O-H 0.94400 0.00000 0.63000 O 1
O-H 0.99500 0.00000 0.32800 O 1
O-H 0.05600 0.50000 0.37000 O 1
O-H 0.17900 0.50000 0.40800 O 1
O-H 0.30100 0.50000 0.41000 O 1
O-H 0.42200 0.50000 0.38500 O 1
O-H 0.51800 0.50000 0.65200 O 1
O-H 0.63900 0.50000 0.60100 O 1
O-H 0.76000 0.50000 0.58600 O 1
O-H 0.88300 0.50000 0.60900 O 1
O-H 0.07000 0.00000 0.71400 O 1
O-H 0.19600 0.00000 0.75000 O 1
O-H 0.32400 0.00000 0.74300 O 1
O-H 0.45100 0.00000 0.69300 O 1
O-H 0.86700 0.00000 0.26700 O 1
O-H 0.61300 0.00000 0.27100 O 1
O-H 0.74000 0.00000 0.25000 O 1
O-H 0.00700 0.16667 0.66700 O 1
O-H 0.13300 0.16667 0.73300 O 1
O-H 0.26000 0.16667 0.75000 O 1
O-H 0.38800 0.16667 0.72900 O 1
O-H 0.80400 0.16667 0.25000 O 1
O-H 0.54900 0.16667 0.30700 O 1
O-H 0.67600 0.16667 0.25900 O 1
O-H 0.93000 0.16667 0.28600 O 1
O-H 0.07000 0.33333 0.71400 O 1
O-H 0.19600 0.33333 0.75000 O 1
O-H 0.32400 0.33333 0.74100 O 1
O-H 0.45100 0.33333 0.69300 O 1
O-H 0.86700 0.33333 0.26700 O 1
O-H 0.61300 0.33333 0.27100 O 1
O-H 0.74000 0.33333 0.25000 O 1
O-H 0.00700 0.50000 0.66700 O 1
O-H 0.13300 0.50000 0.73300 O 1
O-H 0.26000 0.50000 0.75000 O 1
O-H 0.38800 0.50000 0.72900 O 1
O-H 0.80400 0.50000 0.25000 O 1
O-H 0.54900 0.50000 0.30700 O 1
O-H 0.67600 0.50000 0.25900 O 1
O-H 0.93000 0.50000 0.28600 O 1
O 0.17900 0.16667 0.40800 O 0
O 0.05600 0.16667 0.37000 O 0
O 0.51800 0.16667 0.65200 O 0
O 0.82100 0.33333 0.59300 O 0
O 0.57800 0.33333 0.61500 O 0
O 0.94400 0.33333 0.63000 O 0
O 0.11700 0.33333 0.39100 O 0
O 0.99500 0.33333 0.32800 O 0
O 0.69900 0.33333 0.59000 O 0
O 0.88300 0.16667 0.60900 O 0
O 0.36200 0.33333 0.39900 O 0
O 0.30100 0.16667 0.41000 O 0
O 0.48200 0.33333 0.34800 O 0
O 0.24000 0.33333 0.41400 O 0
O 0.76000 0.16667 0.58600 O 0
O 0.63900 0.16667 0.60100 O 0
O 0.42200 0.16667 0.38500 O 0
O 0.88500 0.00000 0.90900 O 0
O 0.94300 0.50000 0.94500 O 0
O 0.05800 0.00000 0.04800 O 0
O 0.11700 0.50000 0.07800 O 0
O 0.17500 0.00000 0.09600 O 0
O 0.23800 0.50000 0.10400 O 0
O 0.29700 0.00000 0.10900 O 0
O 0.35600 0.50000 0.10000 O 0
O 0.41400 0.00000 0.07600 O 0
O 0.47200 0.50000 0.03500 O 0
O 0.52900 0.00000 0.97000 O 0
O 0.58800 0.50000 0.93600 O 0
O 0.64700 0.00000 0.91000 O 0
O 0.70800 0.50000 0.90000 O 0
O 0.76800 0.00000 0.89300 O 0
O 0.82700 0.50000 0.89300 O 0
O 0.00000 0.50000 0.00000 O 0
O 0.08800 0.25000 0.06400 O 0
O 0.14700 0.25000 0.09000 O 0
O 0.20800 0.25000 0.10000 O 0
O 0.26800 0.25000 0.10700 O 0
O 0.32700 0.25000 0.10700 O 0
O 0.38500 0.25000 0.09100 O 0
O 0.44300 0.25000 0.05500 O 0
O 0.50000 0.25000 0.00000 O 0
O 0.55800 0.25000 0.95200 O 0
O 0.61700 0.25000 0.92300 O 0
O 0.67800 0.25000 0.90400 O 0
O 0.73800 0.25000 0.89600 O 0
O 0.79700 0.25000 0.89100 O 0
O 0.85600 0.25000 0.90000 O 0
O 0.91400 0.25000 0.92400 O 0
O 0.97200 0.25000 0.96500 O 0
O 0.02900 0.25000 0.03000 O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:09+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 0005589