#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004064.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_9004064
loop_
_publ_author_name
'Frueh, A. J.'
'Golightly, J. P.'
_publ_section_title
;
 The crystal structure of dawsonite NaAl(CO3)(OH)2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              51
_journal_page_last               56
_journal_volume                  9
_journal_year                    1967
_chemical_compound_source        'McGill University, Montreal, Quebec, Canada'
_chemical_formula_sum            'C H2 Al Na O5'
_chemical_name_mineral           Dawsonite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2c 2'
_symmetry_space_group_name_H-M   'I m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.710
_cell_length_b                   10.411
_cell_length_c                   5.58
_cell_volume                     389.807
_database_code_amcsd             0005083
_exptl_crystal_density_diffrn    2.454
_cod_original_formula_sum        'Na Al C O5 H2'
_cod_database_code               9004064
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2+y,-z
-x,-y,1/2+z
1/2-x,1/2-y,+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,-y,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.25000 0.75000 0.25000 0.00038 Na 0
Al 0.00000 0.50000 0.00000 0.00038 Al 0
C 0.00000 0.25400 0.25000 0.00038 C 0
O1 0.00000 0.13300 0.25000 0.00038 O 0
O2 0.00000 0.31500 0.05200 0.00038 O 0
O-H 0.18000 0.52500 0.25000 0.00038 O 1
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
;
2023-05-10T18:48:37+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 0005083
