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#$Date: 2015-10-06 18:27:49 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160574 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/14/1531479.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_1531479
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_volume                  351
_journal_year                    2003
_chemical_formula_sum            'O3 Pm2'
_chemical_name_systematic        'Pm2 O3'
_space_group_IT_number           206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.065
_cell_length_b                   11.065
_cell_length_c                   11.065
_cell_volume                     1354.735
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Hirosaki_JALCEU_2003_1348.cif
_cod_data_source_block           O3Pm2
_cod_original_cell_volume        1354.734
_cod_database_code               1531479
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z+1/2
-x,y+1/2,-z+1/2
z,x,y
-z,-x+1/2,y
z,-x,-y+1/2
-z,x+1/2,-y+1/2
y,z,x
y,-z,-x+1/2
-y,z+1/2,-x+1/2
-y+1/2,-z,x+1/2
-x,-y,-z
x,y-1/2,-z
-x,y,z-1/2
x,-y-1/2,z-1/2
-z,-x,-y
z,x-1/2,-y
-z,x,y-1/2
z,-x-1/2,y-1/2
-y,-z,-x
-y,z,x-1/2
y,-z-1/2,x-1/2
y-1/2,z,-x-1/2
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1
-x+1/2,y+1,-z+1
z+1/2,x+1/2,y+1/2
-z+1/2,-x+1,y+1/2
z+1/2,-x+1/2,-y+1
-z+1/2,x+1,-y+1
y+1/2,z+1/2,x+1/2
y+1/2,-z+1/2,-x+1
-y+1/2,z+1,-x+1
-y+1,-z+1/2,x+1
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y,z
-z+1/2,-x+1/2,-y+1/2
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
z+1/2,-x,y
-y+1/2,-z+1/2,-x+1/2
-y+1/2,z+1/2,x
y+1/2,-z,x
y,z+1/2,-x
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
Pm2 Pm+3 0.9687 0 0.25 1 0.0
Pm1 Pm+3 0.25 0.25 0.25 1 0.0
O1 O-2 0.3906 0.1501 0.3789 1 0.0
_journal_paper_doi 10.1016/S0925-8388(02)01043-5
_cod_struct_determination_method theoretical
