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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006032.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_1006032
loop_
_publ_author_name
'Amador, U'
'Garcia-Alvarado, F'
'Moran, E'
'Alario-Franco, M A'
'Rodriguez-Carjaval, J'
_publ_section_title
;
A structural study of Ni-substituted Pb~2~Sr~2~YCu~3~O~8+$~-delta
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              499
_journal_page_last               504
_journal_paper_doi               10.1016/0921-4534(90)90388-U
_journal_volume                  165
_journal_year                    1990
_chemical_formula_structural     'Pb2 Sr2 Y Ni0.8 Cu2.2 O8'
_chemical_formula_sum            'Cu2.2 Ni0.8 O8 Pb2 Sr2 Y'
_chemical_name_systematic
;
Lead strontium yttrium nickel copper oxide (2/2/1/0.8/2.2/8)
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3956(2)
_cell_length_b                   5.4310(2)
_cell_length_c                   15.6573(7)
_cell_volume                     458.8
_refine_ls_R_factor_all          0.026
_[local]_cod_chemical_formula_sum_orig 'Cu2.2 Ni.8 O8 Pb2 Sr2 Y'
_cod_database_code               1006032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2+y,-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
Pb1 Pb2+ 4 l 0.5 0. 0.3881(3) 1. 0 d
Sr1 Sr2+ 4 k 0. 0. 0.2199(2) 1. 0 d
Y1 Y3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu1+ 2 d 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 4 l 0.5 0. 0.1072(3) 0.6 0 d
Ni1 Ni2+ 4 l 0.5 0. 0.1072(3) 0.4 0 d
O1 O2- 4 l 0.5 0. 0.2489(6) 1. 0 d
O2 O2- 16 r 0.050(2) 0.064(2) 0.3816(6) 0.25 0 d
O3 O2- 8 m 0.25 0.25 0.0924(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Cu1+ 1.000
Cu2+ 2.000
Ni2+ 2.000
O2- -2.000