#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001327.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_1001327
loop_
_publ_author_name
'Michel, C'
'Er-Rakho, L'
'Raveau, B'
_publ_section_title              'Les oxides Nd₂₋ₓ Ba₁₊ₓ Cu~1-x/2~ O₅₋ₓ'
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              85
_journal_page_last               91
_journal_volume                  21
_journal_year                    1984
_chemical_formula_structural     'Nd2 Ba Cu O5'
_chemical_formula_sum            'Ba Cu Nd2 O5'
_chemical_name_systematic        'Dineodymium barium copper(II) pentaoxide'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.695(1)
_cell_length_b                   6.695(1)
_cell_length_c                   5.819(2)
_cell_volume                     260.8
_refine_ls_R_factor_all          0.072
_cod_database_code               1001327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
y,-x,-z
-y,x,-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-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 g 0.1733(4) 0.6733(4) 0. 1. 0 d
Ba1 Ba2+ 2 b 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 c 0.5 0. 0.5 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 8 k 0.369(5) 0.869(5) 0.253(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
