#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/21/2002128.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_2002128
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Rueter, I'
_publ_section_title
;
Ueber Ba Ni Dy2 O5 und Ba Ni Lu2 O5 mit oktaedrisch und tetragonal
pyramidal koordiniertem Ni(2+)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              181
_journal_page_last               185
_journal_paper_doi               10.1002/zaac.19895720122
_journal_volume                  572
_journal_year                    1989
_chemical_formula_structural     'Ba Ni Lu2 O5'
_chemical_formula_sum            'Ba Lu2 Ni O5'
_chemical_name_systematic        'Barium nickel dilutetium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.931(1)
_cell_length_b                   12.109(2)
_cell_length_c                   5.634(1)
_cell_volume                     472.8
_refine_ls_R_factor_all          0.042
_cod_database_code               2002128
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-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,1/2-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
Ba1 Ba2+ 4 c 0.9224(2) 0.9033(1) 0.25 1. 0 d
Ni1 Ni2+ 4 c 0.6947(4) 0.6560(2) 0.25 1. 0 d
Lu1 Lu3+ 4 c 0.1241(1) 0.2919(1) 0.25 1. 0 d
Lu2 Lu3+ 4 c 0.4001(1) 0.0741(1) 0.25 1. 0 d
O1 O2- 8 d 0.1689(14) 0.4353(8) 0.9943(20) 1. 0 d
O2 O2- 8 d 0.3655(13) 0.2254(8) 0.5016(18) 1. 0 d
O3 O2- 4 c 0.0725(22) 0.1023(13) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
Lu3+ 3.000
O2- -2.000
