#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/49/9004980.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_9004980
loop_
_publ_author_name
'Wallwork, K. S.'
'James, M.'
'Carter, M. L.'
_publ_section_title
;
 The crystal chemistry, structure and properties
 of a synthetic carnotite-type compound, Ba2[(UO2)2Ti2O8]
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              433
_journal_page_last               442
_journal_paper_doi               10.2113/gscanmin.44.2.433
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ba2[(UO2)2Ti2O8]
_chemical_formula_sum            'Ba O6 Ti U'
_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                 75.936
_cell_angle_gamma                90
_cell_length_a                   6.4463
_cell_length_b                   8.5999
_cell_length_c                   10.2532
_cell_formula_units_Z            4
_cell_volume                     551.374
_database_code_amcsd             0006083
_exptl_crystal_density_diffrn    6.255
_cod_original_formula_sum        'Ba U Ti O6'
_cod_database_code               9004980
_amcsd_formula_title             Ba2[(UO2)2Ti2O8]
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_U_iso_or_equiv
Ba 0.45790 0.76610 0.34710 0.01700
U 0.02350 0.98050 0.17750 0.00200
Ti 0.11040 0.15060 0.45060 0.00100
O1 0.07960 0.21440 0.27760 0.01300
O2 0.26120 0.50990 0.26070 0.01300
O3 0.31300 0.95340 0.12400 0.01300
O4 0.92980 0.43820 0.11080 0.01300
O5 0.00410 0.84770 0.98730 0.01300
O6 0.61950 0.65820 0.05630 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006083
