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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/14/1531461.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1531461
loop_
_publ_author_name
'Hirosaki, N.'
'Ogata, S.'
'Kocer, C.'
_publ_section_title
;
 Ab initio calculation of the crystal structure of the lanthanide Ln2 O3
 sesquioxides
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              31
_journal_page_last               34
_journal_paper_doi               10.1016/S0925-8388(02)01043-5
_journal_volume                  351
_journal_year                    2003
_chemical_formula_sum            'Nd2 O3'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.859
_cell_length_b                   3.859
_cell_length_c                   6.072
_cell_volume                     78.309
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Hirosaki_JALCEU_2003_1340.cif
_cod_data_source_block           Nd2O3
_cod_original_cell_volume        78.30905
_cod_struct_determination_method theoretical
_cod_database_code               1531461
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0 0 0 1 0.0
Nd1 Nd+3 0.3333 0.6667 0.2486 1 0.0
O1 O-2 0.3333 0.6667 0.6449 1 0.0
