#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002239.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_2002239
loop_
_publ_author_name
'Lehmann, U'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Der Aufbau von Nd2 Ni O4 und seine Verwandtschaft zu La2 Ni O4 und La2
Cu O4
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (33,1978-41,1986)
;
_journal_page_first              389
_journal_page_last               390
_journal_volume                  35
_journal_year                    1980
_chemical_formula_structural     'Nd2 Ni O4'
_chemical_formula_sum            'Nd2 Ni O4'
_chemical_name_systematic        'Dineodymium nickel oxide'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-A 2ab 2ab'
_symmetry_space_group_name_H-M   'A b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.465
_cell_length_b                   5.471
_cell_length_c                   12.211
_cell_volume                     365.1
_refine_ls_R_factor_all          0.073
_cod_database_code               2002239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,y,1/2-z
1/2-x,y,1/2+z
-x,-y,-z
x,-y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2-z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2+y,z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
1/2+x,1/2-y,-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+ 8 f 0.011 0. 0.361 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.989 1. 0 d
O2 O2- 8 f 0.054 0. 0.176 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni2+ 2.000
O2- -2.000
