#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004647.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_9004647
loop_
_publ_author_name
'McDonald, A. M.'
'Chao, G. Y.'
_publ_section_title
;Natrolemoynite, a new hydrated sodiium zirconosilicate from Mont
 Saint-Hilaire, Quebec: Description and structure determination Locality: Mont
 Saint-Hilaire, Quebec, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1295
_journal_page_last               1306
_journal_paper_doi               10.2113/gscanmin.39.5.1295
_journal_volume                  39
_journal_year                    2001
_chemical_compound_source        'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum
'Ca0.01 H2.42 K0.05 Na1.44 Nb0.04 O17.56 Si5 Ti0.02 Zr0.94'
_chemical_name_mineral           Natrolemoynite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.462
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5150
_cell_length_b                   16.2534
_cell_length_c                   9.1029
_cell_volume                     1499.421
_database_code_amcsd             0005740
_exptl_crystal_density_diffrn    2.435
_cod_original_formula_sum
'Na1.44 K.05 Ca.01 (Zr.94 Nb.04 Ti.02) Si5 O17.56 H2.42'
_cod_database_code               9004647
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
Na1 0.00000 0.39260 0.50000 0.44000 0.00720 Na 0
K1 0.00000 0.39260 0.50000 0.05000 0.00720 K 0
Ca1 0.00000 0.39260 0.50000 0.01000 0.00720 Ca 0
Na2 0.18010 0.42960 0.62100 0.50000 0.00740 Na 0
Zr 0.25000 0.25000 0.50000 0.94000 0.00120 Zr 0
Nb 0.25000 0.25000 0.50000 0.04000 0.00120 Nb 0
Ti 0.25000 0.25000 0.50000 0.02000 0.00120 Ti 0
Si1 0.26452 0.09667 -0.25035 1.00000 0.00090 Si 0
Si2 0.06154 0.22752 0.74688 1.00000 0.00120 Si 0
Si3 0.50000 0.16734 0.00000 1.00000 0.00100 Si 0
O1 0.14330 0.14110 -0.20170 1.00000 0.00170 O 0
O2 0.13160 0.27900 0.64020 1.00000 0.00170 O 0
O3 0.22940 0.00000 -0.26120 1.00000 0.00160 O 0
O4 0.39690 0.10720 -0.11250 1.00000 0.00200 O 0
O5 0.07810 0.27610 0.90820 1.00000 0.00220 O 0
O6 0.28270 0.13180 -0.40700 1.00000 0.00200 O 0
O7 0.09070 0.20730 0.32930 1.00000 0.00220 O 0
Wat8 0.09730 0.00000 -0.61740 1.00000 0.00760 O 2
Wat9 0.17170 0.10930 0.12150 1.00000 0.00850 O 2
Wat10 0.01150 0.00000 -0.12140 1.00000 0.00940 O 2
Wat11 0.10030 0.50000 0.75563 0.56000 0.01000 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
;
2023-05-18T11:38:24+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 0005740
