#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/55/9015573.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_9015573
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            'La Nb O6 Ti'
_chemical_name_common            'Compound 1'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.3282
_cell_angle_gamma                90
_cell_length_a                   11.2041
_cell_length_b                   8.85114
_cell_length_c                   5.27180
_cell_volume                     472.544
_database_code_amcsd             0018959
_exptl_crystal_density_diffrn    5.281
_cod_original_formula_sum        'La (Nb Ti) O6'
_cod_database_code               9015573
_amcsd_formula_title             LaNbTiO6
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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 0.69440 0.25000 1.00000 0.00902
Nb 0.26743 0.91857 -0.44870 0.50000 0.00849
Ti 0.26743 0.91857 -0.44870 0.50000 0.00849
O1 0.36150 0.91770 -0.03250 1.00000 0.00228
O2 0.64230 0.75430 0.03160 1.00000 0.00228
O3 0.64000 0.53540 0.65250 1.00000 0.00228
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018959
