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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004549.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_9004549
loop_
_publ_author_name
'Mitchell, R. H.'
'Burns, P. C.'
'Chakhmouradian, A. R.'
_publ_section_title
;
 The crystal structures of loparite-(Ce)
 Sample: Loparite BM
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              145
_journal_page_last               152
_journal_paper_doi               10.2113/gscanmin.38.1.145
_journal_volume                  38
_journal_year                    2000
_chemical_compound_source        'Bearpaw Mountains, Montana, USA'
_chemical_formula_sum
'Ca0.07 Ce0.15 La0.1 Na0.31 Nb0.05 Nd0.03 O3 Sr0.3 Th0.01 Ti0.94'
_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                   5.5076
_cell_length_b                   5.5076
_cell_length_c                   7.7767
_cell_formula_units_Z            4
_cell_volume                     235.896
_database_code_amcsd             0005641
_exptl_crystal_density_diffrn    4.939
_cod_original_formula_sum
'Na.31 La.1 Ce.15 Nd.03 Ca.07 Sr.3 Th.01 Ti.94 Nb.05 O3'
_cod_database_code               9004549
loop_
_space_group_symop_operation_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 0.31000 0.01360
La 0.00000 0.50000 0.25000 0.10000 0.01360
Ce 0.00000 0.50000 0.25000 0.15000 0.01360
Nd 0.00000 0.50000 0.25000 0.03000 0.01360
Ca 0.00000 0.50000 0.25000 0.07000 0.01360
Sr 0.00000 0.50000 0.25000 0.30000 0.01360
Th 0.00000 0.50000 0.25000 0.01000 0.01360
Ti 0.00000 0.00000 0.00000 0.94000 0.00730
Nb 0.00000 0.00000 0.00000 0.05000 0.00730
O1 0.00000 0.00000 0.25000 1.00000 0.04040
O2 0.26840 0.76840 0.00000 1.00000 0.02730
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005641
