#------------------------------------------------------------------------------
#$Date: 2017-10-13 01:08:28 +0100 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002849.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_2002849
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Struktur der A-Form der Sesquioxide der Seltenen Erden. II
Strukturuntersuchung an Nd2 O3
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              6
_journal_page_last               10
_journal_paper_doi               10.1002/zaac.19663430103
_journal_volume                  343
_journal_year                    1966
_chemical_formula_structural     'Nd2 O3'
_chemical_formula_sum            'Nd2 O3'
_chemical_name_systematic        'Neodymium oxide - A-form'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.83
_cell_length_b                   3.83
_cell_length_c                   6.01
_cell_volume                     76.3
_refine_ls_R_factor_all          0.11
_cod_database_code               2002849
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 f 0.3333 0.6667 0.234 0.5 0 d
O1 O2- 4 f 0.3333 0.6667 0.636 0.5 0 d
O2 O2- 2 a 0. 0. 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 140158