#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013786.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_9013786
loop_
_publ_author_name
'McDonald, A. M.'
'Chao, G. Y.'
_publ_section_title
;Lalondeite, a new hydrated Na-Ca fluorosilicate species from Mont
 Saint-Hilaire, Quebec: Description and crystal structure Locality: Poudrette
 quarry, Mont Saint-Hilaire, Quesbec, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              181
_journal_page_last               191
_journal_paper_doi               10.3749/canmin.47.1.181
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'Poudrette quarry, Mont Saint-Hilaire, Quesbec, Canada'
_chemical_formula_sum            'Ca4.04 F2 H5.84 Na4.6 O41 Si16'
_chemical_name_mineral           Lalondeite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.62
_cell_angle_beta                 92.95
_cell_angle_gamma                119.81
_cell_formula_units_Z            1
_cell_length_a                   9.589
_cell_length_b                   9.613
_cell_length_c                   12.115
_cell_volume                     954.823
_database_code_amcsd             0006279
_exptl_crystal_density_diffrn    2.464
_cod_original_formula_sum        'Na4.6 Ca4.04 Si16 O41 F2 H5.84'
_cod_database_code               9013786
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
Na1 0.13770 0.92940 0.99900 0.82000 0.02900 Na 0
Na2a 0.04100 0.05200 0.71400 0.50000 0.03700 Na 0
Na2b 0.97900 0.97600 0.36100 0.50000 0.06000 Na 0
Ca1 0.00000 0.50000 0.00000 1.00000 0.00800 Ca 0
Ca2 0.42580 0.78780 0.99520 1.00000 0.00960 Ca 0
Ca3 0.29440 0.36480 0.01290 0.52000 0.01800 Ca 0
Na3 0.29440 0.36480 0.01290 0.48000 0.01800 Na 0
Si1 0.19090 0.80380 0.22440 1.00000 0.00600 Si 0
Si2 0.18020 0.43800 0.77370 1.00000 0.00800 Si 0
Si3 0.30500 0.63060 0.36320 1.00000 0.00800 Si 0
Si4 0.30130 0.93890 0.77120 1.00000 0.00600 Si 0
Si5 0.07290 0.30700 0.22560 1.00000 0.00700 Si 0
Si6 0.36280 0.69880 0.63050 1.00000 0.00700 Si 0
Si7 0.42360 0.30670 0.77530 1.00000 0.00800 Si 0
Si8 0.31950 0.17920 0.22840 1.00000 0.00900 Si 0
O1 0.07960 0.34820 0.10350 1.00000 0.01800 O 0
O2 0.50040 0.36510 0.90070 1.00000 0.02500 O 0
O3 0.99220 0.29450 0.74260 1.00000 0.02200 O 0
O4 0.33500 0.66300 0.49600 1.00000 0.01600 O 0
O5 0.22020 0.52950 0.89900 1.00000 0.01300 O 0
O6 0.37860 0.95820 0.89440 1.00000 0.01200 O 0
O7 0.18110 0.22530 0.25510 1.00000 0.01400 O 0
O8 0.20700 0.74910 0.10100 1.00000 0.01900 O 0
O9 0.36650 0.20200 0.10750 1.00000 0.02200 O 0
O10 0.30100 0.78190 0.32070 1.00000 0.01200 O 0
O11 0.33320 0.10990 0.73630 1.00000 0.01500 O 0
O12 0.13560 0.46470 0.32300 1.00000 0.00900 O 0
O13 0.36850 0.86700 0.67400 1.00000 0.01500 O 0
O14 0.21480 0.55250 0.67740 1.00000 0.01000 O 0
O15 0.89520 0.17360 0.24980 1.00000 0.02100 O 0
O16 0.45030 0.61500 0.31660 1.00000 0.01300 O 0
O17 0.53270 0.71320 0.67080 1.00000 0.01600 O 0
O18 0.23670 0.99260 0.25190 1.00000 0.01900 O 0
O19 0.28000 0.34430 0.74880 1.00000 0.02200 O 0
F 0.09000 0.11200 0.91200 1.00000 0.04200 F 0
Wat20 0.36500 0.02200 0.49000 0.50000 0.06700 O 2
Wat21 0.99000 0.32500 0.50400 0.50000 0.09700 O 2
Wat22 0.69200 0.65900 0.49700 0.50000 0.09900 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
;
2023-05-18T11:42:31+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 0006279
