#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016540.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_9016540
loop_
_publ_author_name
'Haring, M. M. M.'
'McDonald, A. M.'
'Cooper, M. A.'
'Poirier, G. A.'
_publ_section_title
;
 Laurentianite, [NbO(H2O)]3(Si2O7)2[Na(H2O)2]3, a new mineral from Mont
 Saint-Hilaire, Quebec: description, crystal-structure determination and paragenesis
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1265
_journal_page_last               1280
_journal_paper_doi               10.3749/canmin.50.5.1265
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum            'H18 Na2.76 Nb3 O26 Si4'
_chemical_name_mineral           Laurentianite
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.937
_cell_length_b                   9.937
_cell_length_c                   7.004
_cell_volume                     598.946
_database_code_amcsd             0019711
_exptl_crystal_density_diffrn    2.464
_cod_original_formula_sum        'Na2.76 Nb3 Si4 O26 H18'
_cod_database_code               9016540
loop_
_space_group_symop_operation_xyz
x,y,z
-y,x-y,z
-x+y,-x,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 0.33040 0.16440 0.24290 0.92000 0.02360 Na 0
Nb1 0.33260 0.12930 0.74820 0.55000 0.00970 Nb 0
Nb2 0.33220 0.20150 0.73890 0.45000 0.01370 Nb 0
Si1 0.66667 0.33333 0.01570 1.00000 0.00860 Si 0
Si2 0.66667 0.33333 0.47830 1.00000 0.00890 Si 0
Si3 0.00000 0.00000 0.01610 1.00000 0.01000 Si 0
Si4 0.00000 0.00000 0.47800 1.00000 0.01040 Si 0
O1 0.66667 0.33333 0.23780 1.00000 0.01800 O 0
O2 0.17770 0.10190 0.94360 1.00000 0.01980 O 0
O3 0.48520 0.25460 0.95320 1.00000 0.02180 O 0
O4 0.00000 0.00000 0.23820 1.00000 0.02100 O 0
O5 0.17410 0.07460 0.55260 1.00000 0.01900 O 0
O6 0.48930 0.23180 0.54360 1.00000 0.02350 O 0
O7 0.33280 0.37960 0.71360 1.00000 0.01920 O 0
Wat8 0.33210 0.95140 0.78120 1.00000 0.02700 O 2
Wat9 0.33200 0.39980 0.30880 1.00000 0.03600 O 2
Wat10 0.07480 0.40650 0.19230 1.00000 0.04600 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
;
2023-05-10T18:57:09+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 0019711
