###############################################################################
# Capponi, J.J.;Chaillout, C.;Hewat, A.W.;Lejay, P.;Marezio, M.;Nguyen,\
# N.;Raveau, B.;Soubeyroux, J.L.;Tholence, J.L.;Tournier, R. (1987)
# Europhysics Letters 3, 1301-1307
# Structure of the 100 K superconductor Ba2 Y Cu3 O7 between (5-300) K \
#by neutron powder diffraction
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_63483-ICSD
_database_code_ICSD                63483
_audit_creation_date               1992-08-20
_chemical_name_systematic
'Dibarium yttrium dicopper copper(III) oxide'
_chemical_formula_structural       
'Ba2 Y Cu3 O7'
_chemical_formula_sum              
'Ba2 Cu3 O7 Y1'
_publ_section_title                
'Ba2 Cu3 O7 Y1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Europhysics Letters' 1987 3 1301 1307 EULEEJ
loop_
_publ_author_name
Capponi, J.J.;Chaillout, C.;Hewat, A.W.;Lejay, P.;Marezio, M.;Nguyen,\
 N.;Raveau, B.;Soubeyroux, J.L.;Tholence, J.L.;Tournier, R.
_cell_length_a                     3.8128(1)
_cell_length_b                     3.8806(2)
_cell_length_c                     11.6303(5)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       172.08
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m m m'
_symmetry_Int_Tables_number        47
_refine_ls_R_factor_all            0.071000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'x, -y, z'
   2   '-x, y, z'
   3   'x, y, -z'
   4   '-x, -y, -z'
   5   '-x, y, -z'
   6   'x, -y, -z'
   7   '-x, -y, z'
   8   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+     2.
Y3+     3.
Cu2+33     2.333
O2-     -2.
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_B_iso_or_equiv
_atom_site_occupancy
Ba1 Ba2+ 2 t 0.5 0.5 0.1826(5) 0.14(10) 1.
Y1 Y3+ 1 h 0.5 0.5 0.5 0.61(11) 1.
Cu1 Cu2+33 1 a 0 0 0 0.01(11) 1.
Cu2 Cu2+33 2 q 0 0 0.3542(3) 0.37(3) 1.
O1 O2- 2 q 0 0 0.1595(4) 0.37(14) 1.
O2 O2- 2 s 0.5 0 0.3773(4) 0.0(1) 1.
O3 O2- 2 r 0 0.5 0.3769(5) 0.43(11) 1.
O4 O2- 1 e 0 0.5 0 0. 1.

#End of data_63483-ICSD
