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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001403.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_1001403
loop_
_publ_author_name
'Rouillon, T'
'Retoux, R'
'Groult, D'
'Michel, C'
'Hervieu, M'
'Provost, J'
'Raveau, B'
_publ_section_title
;
Pb Ba Y Sr Cu₃ O₈: A New Member of the Intergrowth Family (A Cu O~3-
x~)~m~ (A' O)ₙ
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              322
_journal_page_last               325
_journal_paper_doi               10.1016/0022-4596(89)90116-3
_journal_volume                  78
_journal_year                    1989
_chemical_formula_structural     'Pb0.92 Ba0.92 Y1.15 Sr1.15 Cu3 O8'
_chemical_formula_sum            'Ba0.92 Cu3 O8 Pb0.92 Sr1.15 Y1.15'
_chemical_name_systematic
;
Lead barium yttrium strontium copper oxide (.92/.92.1.15/1.15/3/8)
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.842(1)
_cell_length_b                   3.842(1)
_cell_length_c                   27.66(1)
_cell_volume                     408.3
_refine_ls_R_factor_all          0.07
_cod_original_formula_sum        'Ba.92 Cu3 O8 Pb.92 Sr1.15 Y1.15'
_cod_database_code               1001403
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,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
Pb1 Pb2+ 4 e 0. 0. 0.290(1) 0.46 0 d
Ba1 Ba2+ 4 e 0. 0. 0.290(1) 0.46 0 d
Y1 Y3+ 4 e 0. 0. 0.437(1) 0.575 0 d
Sr1 Sr2+ 4 e 0. 0. 0.437(1) 0.575 0 d
Cu1 Cu2+ 4 e 0. 0. 0.122(1) 1. 0 d
Cu2 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 e 0. 0. 0.2 1. 0 d
O3 O2- 8 g 0. 0.5 0.118 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Ba2+ 2.000
Y3+ 3.000
Sr2+ 2.000
Cu2+ 2.190
O2- -2.000
