#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/58/9015897.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_9015897
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            'La0.924 Nb1.228 O6 Ti0.772'
_chemical_name_common            'Compound 2'
_chemical_name_mineral           Aeschynite-(La)
_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                   10.96305
_cell_length_b                   7.58996
_cell_length_c                   5.46833
_cell_formula_units_Z            4
_cell_volume                     455.015
_database_code_amcsd             0018960
_exptl_crystal_density_diffrn    5.480
_cod_original_formula_sum        'La.924 (Nb1.228 Ti.772) O6'
_cod_database_code               9015897
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
La 0.45841 0.75000 0.04006 0.92400 0.00174
Nb 0.64392 0.50523 0.46320 0.61400 0.00458
Ti 0.64392 0.50523 0.46320 0.38600 0.00458
O1 0.47580 0.46320 0.27120 1.00000 0.00165
O2 0.29040 0.94450 -0.13280 1.00000 0.00165
O3 0.35580 0.75000 0.45690 1.00000 0.00165
O4 0.62460 0.75000 0.35190 1.00000 0.00165
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018960
