#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004099.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_9004099
loop_
_publ_author_name
'Le Page, Y.'
'Perrault, G.'
_publ_section_title
;
 Structure cristalline de la lemoynite, (Na,K)2CaZr2Si10O26,5-6H2O
 Note: x-coordinate of Na1 changed.
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              132
_journal_page_last               138
_journal_volume                  14
_journal_year                    1976
_chemical_formula_sum
'Ca0.83 Cu0.01 Fe0.08 H14 K Mg0.04 Na Nb0.08 O32 Si10 Ti0.06 Zn0.02 Zr1.86'
_chemical_name_mineral           Lemoynite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.59
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.384
_cell_length_b                   15.947
_cell_length_c                   18.601
_cell_volume                     2980.880
_database_code_amcsd             0005120
_exptl_crystal_density_diffrn    2.428
_cod_original_formula_sum
'(Zr1.86 Nb.08 Ti.06) Si10 Ca.83 Fe.08 Zn.02 Cu.01 Mg.04 Na K O32 H14'
_cod_database_code               9004099
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_type_symbol
_atom_site_attached_hydrogens
Zr 0.25326 0.24187 0.24647 0.93000 Zr 0
Nb 0.25326 0.24187 0.24647 0.04000 Nb 0
Ti 0.25326 0.24187 0.24647 0.03000 Ti 0
Si1 0.70930 0.09670 0.12010 1.00000 Si 0
Si2 0.94620 0.20670 0.13630 1.00000 Si 0
Si3 0.45000 0.29200 0.13520 1.00000 Si 0
Si4 0.21320 0.39770 0.12240 1.00000 Si 0
Si5 -0.00070 0.30370 0.00110 1.00000 Si 0
Ca 0.00000 0.39120 0.25000 0.83000 Ca 0
Fe 0.00000 0.39120 0.25000 0.08000 Fe 0
Zn 0.00000 0.39120 0.25000 0.02000 Zn 0
Cu 0.00000 0.39120 0.25000 0.01000 Cu 0
Mg 0.00000 0.39120 0.25000 0.04000 Mg 0
Na1 0.25500 0.08870 0.07670 0.25000 Na 0
K1 0.25500 0.08870 0.07670 0.25000 K 0
Na2 0.09170 -0.00640 0.19670 0.25000 Na 0
K2 0.09170 -0.00640 0.19670 0.25000 K 0
Wat2_1 0.09170 -0.00640 0.19670 0.50000 O 2
O1 0.87770 0.26570 0.18650 1.00000 O 0
O2 0.68280 0.13480 0.19490 1.00000 O 0
O3 0.59810 0.31030 0.18330 1.00000 O 0
O4 0.36510 0.22680 0.17230 1.00000 O 0
O5 0.17510 0.35740 0.19330 1.00000 O 0
O6 0.09710 0.18010 0.17420 1.00000 O 0
O7 0.85960 0.11850 0.11570 1.00000 O 0
O8 0.12480 0.35840 0.04530 1.00000 O 0
O9 0.93400 0.25350 0.05670 1.00000 O 0
O10 0.61000 0.13280 0.04580 1.00000 O 0
O11 0.45150 0.26020 0.05240 1.00000 O 0
O12 0.36780 0.38190 0.12350 1.00000 O 0
O13 0.69270 -0.00280 0.12040 1.00000 O 0
Wat1 0.85500 0.43300 0.13390 1.00000 O 2
Wat2_2 0.50000 0.04080 0.25000 1.00000 O 2
Wat3 0.04700 0.03700 0.09400 1.00000 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
;
2023-05-18T11:37:54+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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:08+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Wat2'  converted to 'Wat2_1'
duplicated label 'Wat2' at index 32 converted to 'Wat2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005120
