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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001412.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_1001412
loop_
_publ_author_name
'Rouillon, T'
'Provost, J'
'Hervieu, M'
'Groult, D'
'Michel, C'
'Raveau, B'
_publ_section_title
;
Superconductivity up to 100 K in lead cuprates: A new superconductor
Pb~.5~ Sr~2.5~ Y~.5~ Ca~.5~ Cu~2~ O~7-$~-delta
;
_journal_coden_ASTM              PHYCE6
_journal_name_full               'Physica C (Amsterdam) (152,1988-)'
_journal_page_first              201
_journal_page_last               209
_journal_paper_doi               10.1016/0921-4534(89)90370-5
_journal_volume                  159
_journal_year                    1989
_chemical_formula_structural     'Pb.46 Sr2.46 Y.5 Ca.5 Cu2 O6.3'
_chemical_formula_sum            'Ca0.5 Cu2 O6.3 Pb0.46 Sr2.46 Y0.5'
_chemical_name_systematic
;
Lead strontium yttrium calcium copper oxide (.5/2.5/.5/.5/ 2/6.3)
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.817
_cell_length_b                   3.817
_cell_length_c                   11.907
_cell_volume                     173.5
_refine_ls_R_factor_all          0.07
_cod_original_formula_sum        'Ca.5 Cu2 O6.3 Pb.46 Sr2.46 Y.5'
_cod_database_code               1001412
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
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+ 1 d 0.5 0.5 0.5 0.46(2) 0 d
Sr1 Sr2+ 1 d 0.5 0.5 0.5 0.46(2) 0 d
Sr2 Sr2+ 2 g 0. 0. 0.2890(8) 1.00(3) 0 d
Y1 Y3+ 1 a 0. 0. 0. 0.5(2) 0 d
Ca1 Ca2+ 1 a 0. 0. 0. 0.5(2) 0 d
Cu1 Cu2+ 2 f 0.5 0.5 0.1362(9) 1.00(3) 0 d
O1 O2- 4 i 0. 0.5 0.127(4) 1. 0 d
O2 O2- 2 h 0.5 0.5 0.318(8) 0.65(6) 0 d
O3 O2- 1 b 0. 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Ca2+ 2.000
Cu2+ 2.130
O2- -2.000