#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004845.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_9004845
loop_
_publ_author_name
'McDonald, A. M.'
'Chao, G. Y.'
_publ_section_title
;Haineaultite, a new hydrated sodium calcium titanosilicate from Mont
 Saint-Hilaire, Quebec: Description, structure determination and genetic
 implications Locality: Mont Saint-Hilaire, Quebec, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              769
_journal_page_last               780
_journal_paper_doi               10.2113/gscanmin.42.3.769
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum            'Ca0.25 H7.8 Na2.52 Nb0.2 O18.49 Si6 Ti0.925'
_chemical_name_mineral           Haineaultite
_space_group_IT_number           21
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.204
_cell_length_b                   23.155
_cell_length_c                   6.953
_cell_volume                     1159.820
_database_code_amcsd             0005938
_exptl_crystal_density_diffrn    1.727
_cod_original_formula_sum        'Na2.52 Ca.25 Ti.925 Nb.2 Si6 O18.49 H7.8'
_cod_database_code               9004845
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+y,-z
x,-y,-z
1/2+x,1/2-y,-z
-x,-y,z
1/2-x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na -0.00200 0.13780 0.28530 0.63000 0.02800 Na 0
Ca 0.25000 0.25000 -0.01100 0.12500 0.03500 Ca 0
Ti1 0.75000 0.75000 0.49820 0.40000 0.01400 Ti 0
Nb1 0.75000 0.75000 0.49820 0.10000 0.01400 Nb 0
Ti2 0.00000 0.00000 0.50000 0.12500 0.03400 Ti 0
Si1 0.00130 0.33863 0.22960 1.00000 0.01050 Si 0
Si2 0.09610 0.43539 0.49500 0.50000 0.01220 Si 0
O1 0.18600 0.30640 0.30400 1.00000 0.02500 O 0
O2 0.01400 0.40440 0.31030 1.00000 0.02600 O 0
O3 0.00000 0.34590 0.00000 0.50000 0.02800 O 0
O4 0.00000 0.50000 0.50000 0.25000 0.02100 O 0
O5 -0.18500 0.30610 0.29100 1.00000 0.02800 O 0
O6 0.50000 0.71970 0.50000 0.50000 0.01500 O 0
O-H7 0.00000 0.19930 0.00000 0.50000 0.08400 O 1
O-H8 0.31600 0.43720 0.47100 0.50000 0.03300 O 1
Wat9 -0.06900 0.50000 0.00000 0.50000 0.21000 O 2
Wat10 0.00000 0.00000 0.21800 0.12000 0.03000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:38:29+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
;
2024-08-02T12:20:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH7' -> 'O-H7'
'OH8' -> 'O-H8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005938
