#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/08/9000848.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_9000848
loop_
_publ_author_name
'Mellini, M.'
_publ_section_title
;
 The crystal structure of lizardite 1T: hydrogen bonds and polytypism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              587
_journal_page_last               598
_journal_volume                  67
_journal_year                    1982
_chemical_formula_sum            'H4 Mg3 O9 Si2'
_chemical_name_mineral           Lizardite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.332
_cell_length_b                   5.332
_cell_length_c                   7.233
_cell_volume                     178.086
_database_code_amcsd             0000867
_exptl_crystal_density_diffrn    2.584
_cod_original_formula_sum        'Si2 Mg3 O9 H4'
_cod_database_code               9000848
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-x+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.00500 0.00500 0.01160 0.00000 0.00000 0.00250
Mg 0.00320 0.00320 0.01220 0.00000 0.00070 0.00160
O1 0.00960 0.00960 0.00680 0.00000 0.00000 0.00480
O2 0.01300 0.01300 0.01360 0.00000 0.00480 0.00650
Oh3 0.00950 0.00950 0.00910 0.00000 -0.00030 0.00480
Oh4 0.00580 0.00580 0.01610 0.00000 0.00000 0.00290
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
Si 0.33333 0.66667 0.07660 ? Si 0
Mg 0.33270 0.00000 0.45960 ? Mg 0
O1 0.33333 0.66667 0.30000 ? O 0
O2 0.50870 0.00000 -0.00360 ? O 0
O-h3 0.66540 0.00000 0.59350 ? O 0
O-h4 0.00000 0.00000 0.30880 ? O 0
H3 0.65500 0.00000 0.70900 0.02600 H 0
H4 0.00000 0.00000 0.19900 0.00100 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
;
2023-05-18T08:39:24+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 0000867
