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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005507.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_9005507
loop_
_publ_author_name
'Kolitsch, U.'
_publ_section_title
;
 The crystal structure of trimounsite-(Y), (Y,REE)2Ti2SiO9:
 an unusual TiO6-based titanate chain
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              761
_journal_page_last               768
_journal_paper_doi               10.1127/0935-1221/2001/0013-0761
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Er0.466 O9 Si Ti2 Y1.534'
_chemical_name_mineral           Trimounsite-(Y)
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.69
_cell_angle_gamma                90
_cell_length_a                   12.293
_cell_length_b                   11.124
_cell_length_c                   4.8610
_cell_formula_units_Z            4
_cell_volume                     661.454
_database_code_amcsd             0006894
_exptl_crystal_density_diffrn    4.842
_cod_original_formula_sum        '(Y1.534 Er.466) Ti2 Si O9'
_cod_database_code               9005507
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Y1 0.57800 0.86180 -0.01444 0.76400 0.01328
Er1 0.57800 0.86180 -0.01444 0.23600 0.01328
Y2 -0.06934 0.85876 0.05361 0.77000 0.01330
Er2 -0.06934 0.85876 0.05361 0.23000 0.01330
Ti1 0.36059 0.66364 -0.16513 1.00000 0.01331
Ti2 0.15006 0.66317 0.19889 1.00000 0.01313
Si 0.75231 0.90568 -0.42860 1.00000 0.01390
O1 0.64410 0.66400 -0.06230 1.00000 0.01600
O2 -0.13500 0.65930 0.00500 1.00000 0.01740
O3 0.75360 0.90150 -0.09380 1.00000 0.01620
O4 0.25439 0.55090 0.02110 1.00000 0.01500
O5 0.43790 0.54840 -0.30260 1.00000 0.01640
O6 0.44720 0.71160 0.16750 1.00000 0.01430
O7 0.25539 0.79230 0.01710 1.00000 0.01440
O8 0.06650 0.55230 0.32760 1.00000 0.01660
O9 0.06450 0.71060 -0.13380 1.00000 0.01470
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006894
