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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010589.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_9010589
loop_
_publ_author_name
'Raade, G.'
'Balic-Zunic T'
_publ_section_title
;
 The crystal structure of (Be,_)(V,Ti)3O6, a mineral related to kyzylkumite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1147
_journal_page_last               1158
_journal_paper_doi               10.2113/gscanmin.44.5.1147
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source
'Byrud farm, Eidsvoll, Akershus, South Norway'
_chemical_formula_structural     BeV1.5Ti1.5O6
_chemical_formula_sum            'Be0.84 O6 Ti1.5 V1.5'
_chemical_name_mineral           Byrudite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.982
_cell_length_b                   8.502
_cell_length_c                   4.5480
_cell_volume                     385.975
_database_code_amcsd             0006110
_exptl_crystal_density_diffrn    4.333
_cod_original_formula_sum        'Be.84 (V1.5 Ti1.5) O6'
_cod_database_code               9010589
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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
Be 0.28030 0.75000 0.07510 0.84000 0.01300
V1 0.40497 0.25000 0.00773 0.50000 0.00730
Ti1 0.40497 0.25000 0.00773 0.50000 0.00730
V2 0.12914 0.43081 0.00440 0.50000 0.00700
Ti2 0.12914 0.43081 0.00440 0.50000 0.00700
O1 0.22040 0.25000 0.22550 1.00000 0.00660
O2 0.43360 0.75000 0.23960 1.00000 0.00890
O3 0.46500 0.41470 0.26690 1.00000 0.00870
O4 0.20640 0.59510 0.25110 1.00000 0.00930