#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007549.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_9007549
loop_
_publ_author_name
'Stephan, G. W.'
'MacGillavry, C. H.'
_publ_section_title
;
 The crystal structure of nesquehonite, MgCO3*3H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1031
_journal_page_last               1033
_journal_paper_doi               10.1107/S0567740872003668
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H6 Mg O6'
_chemical_name_mineral           Nesquehonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.451
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7053
_cell_length_b                   5.3673
_cell_length_c                   12.1212
_cell_volume                     501.277
_database_code_amcsd             0009432
_exptl_crystal_density_diffrn    1.833
_cod_original_formula_sum        'Mg C O6 H6'
_cod_database_code               9007549
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-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
Mg 0.01483 0.01912 0.01764 -0.00048 0.00355 -0.00077
C 0.01299 0.03522 0.01623 -0.00001 0.00035 -0.00119
O1 0.03729 0.01223 0.03379 0.00307 0.00646 -0.00073
O2 0.02247 0.01617 0.02397 -0.00083 0.00837 -0.00308
O3 0.02499 0.02789 0.01868 -0.00102 0.00144 -0.00124
Wat1 0.01417 0.04702 0.03059 -0.00240 0.00719 -0.00161
Wat2 0.01784 0.06188 0.02367 0.00269 0.00106 0.00008
Wat3 0.04295 0.03818 0.02776 0.00163 0.00776 0.00201
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 0.25174 0.08872 0.15050 Mg 0
C 0.24393 0.13607 0.40940 C 0
O1 0.26062 0.40719 0.06257 O 0
O2 0.24408 0.20582 0.30895 O 0
O3 0.25134 0.81598 0.02076 O 0
Wat1 0.52473 0.09140 0.15257 O 2
Wat2 0.98257 0.09667 0.14691 O 2
Wat3 0.27989 0.34792 0.83847 O 2
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
;
2023-05-10T18:50:51+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 0009432
