#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/44/9004464.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_9004464
loop_
_publ_author_name
'Foley, J. A.'
'Hughes, J. M.'
'Drexler, J. W.'
_publ_section_title
;
 Redledgeite, Bax([Cr,Fe,V]2xTi8-2x)O16, the I4/m structure and elucidation
 of the sequence of tunnel Ba cations
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1531
_journal_page_last               1534
_journal_volume                  35
_journal_year                    1997
_chemical_formula_sum            'Ba0.561 O8 Ti4'
_chemical_name_mineral           Redledgeite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.1500
_cell_length_b                   10.1500
_cell_length_c                   2.9520
_cell_formula_units_Z            2
_cell_volume                     304.122
_database_code_amcsd             0005537
_exptl_crystal_density_diffrn    4.330
_cod_original_formula_sum        'Ba.561 Ti4 O8'
_cod_database_code               9004464
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Ba1 0.00000 0.00000 0.00000 0.52500 0.02710
Ba2 0.00000 0.00000 0.19500 0.01800 0.00633
Ti 0.15023 0.66609 0.00000 1.00000 0.00785
O1 0.04010 0.33340 0.00000 1.00000 0.00937
O2 0.29600 0.34460 0.00000 1.00000 0.00849
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005537
