#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016275.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_9016275
loop_
_publ_author_name
'Grey, I. E.'
'Macrae, C. M.'
'Mumme, W. G.'
'Pring, A.'
_publ_section_title
;
 Townendite, Na8ZrSi6O18, a new uranium-bearing lovozerite group mineral
 from the Ilimaussaq alkaline complex, Southern Greenland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              646
_journal_page_last               650
_journal_paper_doi               10.2138/am.2010.3293
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'the Ilimaussaq alkaline complex, Southern Greenland'
_chemical_formula_sum
'Ca0.16 Fe0.12 Mn0.16 Na6.42 O18 Si6 Sn0.04 Ti0.01 U0.02 Y0.14 Zr0.67'
_chemical_name_mineral           Townendite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.345
_cell_length_b                   10.345
_cell_length_c                   13.103
_cell_volume                     1214.402
_database_code_amcsd             0005045
_exptl_crystal_density_diffrn    2.911
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'Zr.67 Sn.04 U.02 Ti.01 Na6.42 Mn.16 Fe.12 Y.14 Ca.16 Si6 O18'
_cod_database_code               9016275
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
ZrM 0.00000 0.00000 0.50000 0.67000 0.01700 Zr 0
SnM 0.00000 0.00000 0.50000 0.04000 0.01700 Sn 0
UM 0.00000 0.00000 0.50000 0.02000 0.01700 U 0
TiM 0.00000 0.00000 0.50000 0.01000 0.01700 Ti 0
NaA 0.50000 0.00000 0.00000 1.00000 0.02600 Na 0
NaB 0.50000 0.00000 0.50000 0.70000 0.03600 Na 0
NaC 0.00000 0.00000 0.25370 0.66000 0.02600 Na 0
MnC 0.00000 0.00000 0.25370 0.08000 0.02600 Mn 0
FeC 0.00000 0.00000 0.25370 0.06000 0.02600 Fe 0
YC 0.00000 0.00000 0.25370 0.07000 0.02600 Y 0
CaC 0.00000 0.00000 0.25370 0.08000 0.02600 Ca 0
Si 0.15070 0.30130 0.06610 1.00000 0.02000 Si 0
O1 0.24090 0.75910 0.06450 1.00000 0.04100 O 0
O2 0.11330 0.88670 0.17410 1.00000 0.04900 O 0
O3 0.25460 0.00000 0.00000 1.00000 0.04400 O 0
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
;
2023-05-23T09:21:47+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 0005045
