#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001432.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_1001432
_chemical_name_systematic          'Yttrium barium copper oxide (1/2/3/7.3)'
_chemical_formula_structural       'Y Ba2 Cu3 O7.34'
_chemical_formula_sum              'Ba2 Cu3 O7.34 Y'
_publ_section_title
;
Structure-Property Relationships for RBa~2~Cu~3~O~x~ Phases
;
loop_
_publ_author_name
  'Torardi, C C'
  'McCarron, E M'
  'Subramanian, M A'
  'Horowitz, H S'
  'Michel, J B'
  'Sleight, A W'
  'Cox, D E'
_journal_name_full                 'American Chemical Society: Symposium Series'
_journal_coden_ASTM                ACSMC8
_journal_volume                    351
_journal_year                      1987
_journal_page_first                152
_journal_page_last                 163
_cell_length_a                     3.8657(3)
_cell_length_b                     3.8657(3)
_cell_length_c                     11.6015(17)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       173.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Y3+    3.000
  Cu3+   2.560
  O2-   -2.000
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
  Ba1   Ba2+   2 h 0.5 0.5 0.1886(9) 1.  0 d
  Y1    Y3+    1 d 0.5 0.5 0.5 1.  0 d
  Cu1   Cu3+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu3+   2 g 0. 0. 0.3559(7) 1.  0 d
  O1    O2-    2 g 0. 0. 0.1567(9) 1.  0 d
  O2    O2-    4 i 0. 0.5 0.3759(6) 1.  0 d
  O3    O2-    2 f 0. 0.5 0. 0.63(5)  0 d
  O4    O2-    1 b 0. 0. 0.5 0.08(3)  0 d
_refine_ls_R_factor_all            0.076