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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015677.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_9015677
loop_
_publ_author_name
'Stepanov, A. V.'
'Bekenova, G. K.'
'Levin, V. L.'
'Hawthorne, F. C.'
_publ_section_title
;
 Natrotitanite, ideally (Na0.5Y0.5)Ti(SiO4)O, a new mineral from the
 Verkhnee Espe deposit, Akjailyautas mountains, Eastern Kazakhstan district,
 Kazakhstan: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              37
_journal_page_last               44
_journal_paper_doi               10.1180/minmag.2012.076.1.37
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Verkhnee Espe deposit, Kazakhstan'
_chemical_formula_sum
'Ca0.32 Ce0.01 Dy0.03 Er0.03 F0.17 Fe0.01 Gd0.01 Ho0.01 Mn0.01 Na0.39 Nb0.02 Nd0.01 O4.83 Si Sn0.01 Ti0.94 Tm0.01 V0.01 Y0.15 Yb0.03'
_chemical_name_mineral           Natrotitanite
_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                 114.1269
_cell_angle_gamma                90
_cell_length_a                   6.5691
_cell_length_b                   8.6869
_cell_length_c                   7.0924
_cell_formula_units_Z            4
_cell_volume                     369.372
_database_code_amcsd             0018669
_exptl_crystal_density_diffrn    3.888
_cod_original_formula_sum
'(Na.39 Ca.32 Y.15 Dy.03 Yb.03 Er.03 Ce.01 Ho.01 Tm.01 Gd.01 Nd.01) (Ti.94 Nb.02 Sn.01 Fe.01 Mn.01 V.01) Si O4.83 F.17'
_cod_database_code               9015677
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_U_iso_or_equiv
Na 0.00000 0.16960 0.75000 0.39000 0.01673
Ca 0.00000 0.16960 0.75000 0.32000 0.01673
Y 0.00000 0.16960 0.75000 0.15000 0.01673
Dy 0.00000 0.16960 0.75000 0.03000 0.01673
Yb 0.00000 0.16960 0.75000 0.03000 0.01673
Er 0.00000 0.16960 0.75000 0.03000 0.01673
Ce 0.00000 0.16960 0.75000 0.01000 0.01673
Ho 0.00000 0.16960 0.75000 0.01000 0.01673
Tm 0.00000 0.16960 0.75000 0.01000 0.01673
Gd 0.00000 0.16960 0.75000 0.01000 0.01673
Nd 0.00000 0.16960 0.75000 0.01000 0.01673
Ti 0.00000 0.50000 0.00000 0.94000 0.01164
Nb 0.00000 0.50000 0.00000 0.02000 0.01164
Sn 0.00000 0.50000 0.00000 0.01000 0.01164
Fe 0.00000 0.50000 0.00000 0.01000 0.01164
Mn 0.00000 0.50000 0.00000 0.01000 0.01164
V 0.00000 0.50000 0.00000 0.01000 0.01164
Si 0.00000 0.18221 0.25000 1.00000 0.00775
O1 0.00000 0.57186 0.25000 0.83000 0.01020
F1 0.00000 0.57186 0.25000 0.17000 0.01020
O2 0.18651 0.06603 0.40948 1.00000 0.01210
O3 0.10171 0.28936 0.11898 1.00000 0.01240
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018669
