#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004548.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_9004548
loop_
_publ_author_name
'Mitchell, R. H.'
'Burns, P. C.'
'Chakhmouradian, A. R.'
_publ_section_title
;
 The crystal structures of loparite-(Ce)
 Sample: Loparite L
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              145
_journal_page_last               152
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum
'Ca0.13 Ce0.18 La0.09 Na0.46 Nb0.13 Nd0.05 O3 Pr0.02 Sr0.05 Ti0.87'
_chemical_name_mineral           Loparite-(Ce)
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5022
_cell_length_b                   5.5084
_cell_length_c                   7.7767
_cell_volume                     235.699
_exptl_crystal_density_diffrn    4.781
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5315'
_[local]_cod_chemical_formula_sum_orig
'Na.46 La.09 Ce.18 Pr.02 Nd.05 Ca.13 Sr.05 (Ti.87 Nb.13) O3'
_cod_database_code               9004548
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,1/2+z
1/2-y,1/2-x,+z
y,x,1/2-z
1/2+y,1/2+x,-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,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-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,1/2+z
1/2+y,1/2+x,+z
-y,-x,1/2-z
1/2-y,1/2-x,-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,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-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
Na 0.00000 0.50000 0.25000 0.46000 0.01970
La 0.00000 0.50000 0.25000 0.09000 0.01970
Ce 0.00000 0.50000 0.25000 0.18000 0.01970
Pr 0.00000 0.50000 0.25000 0.02000 0.01970
Nd 0.00000 0.50000 0.25000 0.05000 0.01970
Ca 0.00000 0.50000 0.25000 0.13000 0.01970
Sr 0.00000 0.50000 0.25000 0.05000 0.01970
Ti 0.00000 0.00000 0.00000 0.87000 0.01220
Nb 0.00000 0.00000 0.00000 0.13000 0.01220
O1 0.00000 0.00000 0.25000 1.00000 0.06410
O2 0.28280 0.78280 0.00000 1.00000 0.04380
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.01960 0.01960 0.02000 0.00000 0.00000 0.00000
La 0.01960 0.01960 0.02000 0.00000 0.00000 0.00000
Ce 0.01960 0.01960 0.02000 0.00000 0.00000 0.00000
Pr 0.01960 0.01960 0.02000 0.00000 0.00000 0.00000
Nd 0.01960 0.01960 0.02000 0.00000 0.00000 0.00000
Ca 0.01960 0.01960 0.02000 0.00000 0.00000 0.00000
Sr 0.01960 0.01960 0.02000 0.00000 0.00000 0.00000
Ti 0.01270 0.01270 0.01130 0.00000 0.00000 0.00000
Nb 0.01270 0.01270 0.01130 0.00000 0.00000 0.00000
O1 0.08560 0.08560 0.02100 0.00000 0.00000 0.00000
O2 0.02610 0.02610 0.07920 0.00530 0.00000 0.00000