#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015550.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_9015550
loop_
_publ_author_name
'Golobic, A.'
'Skapin, S. D.'
'Suvorov, D.'
'Meden, A.'
_publ_section_title
;
 Solving Structural Problems of Ceramic Materials
;
_journal_issue                   3
_journal_name_full               'Croatica Chemica Acta'
_journal_page_first              435
_journal_page_last               446
_journal_volume                  77
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'La0.741 Nb1.778 O6 Ti0.222'
_chemical_name_common            'Compound 3'
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.80411
_cell_length_b                   7.82272
_cell_length_c                   7.92310
_cell_formula_units_Z            4
_cell_volume                     483.700
_database_code_amcsd             0018961
_exptl_crystal_density_diffrn    5.146
_cod_original_formula_sum        'La.741 (Nb1.778 Ti.222) O6'
_cod_database_code               9015550
_amcsd_formula_title             La0.37Nb0.889Ti0.111O3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2-x,1/2-y,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
La 0.50000 0.74780 0.00000 0.74100 0.00280
Nb 0.75140 0.50000 0.26293 0.88900 0.00637
Ti 0.75140 0.50000 0.26293 0.11100 0.00637
O1 0.72750 0.50000 0.00000 1.00000 0.00608
O2 0.77530 0.50000 0.50000 1.00000 0.00608
O3 0.50000 0.50000 0.24400 1.00000 0.00608
O4 0.50000 1.00000 0.21900 1.00000 0.00608
O5 0.75000 0.75000 0.23530 1.00000 0.00608
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018961
