#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001456.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_1001456
_chemical_name_systematic          'Barium yttrium copper oxide (2/1/3/7)'
_chemical_formula_structural       'Ba2 Y Cu3 O7'
_chemical_formula_sum              'Ba2 Cu3 O7 Y'
_publ_section_title
;
Structure of the 100 K Superconductor Ba~2~ Y Cu~3~ O~7~ between (5-
300)K by Neutron Powder Diffraction
;
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'
_journal_name_full                 'Europhysics Letters'
_journal_coden_ASTM                EULEEJ
_journal_volume                    3
_journal_year                      1987
_journal_page_first                1301
_journal_page_last                 1307
_cell_length_a                     3.8164(2)
_cell_length_b                     3.8824(2)
_cell_length_c                     11.6546(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       172.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m m m'
_symmetry_Int_Tables_number        47
_symmetry_cell_setting             orthorhombic
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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Y3+    3.000
  Cu2+   2.321
  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 t 0.5 0.5 0.1841(3) 1.  0 d
  Y1    Y3+    1 h 0.5 0.5 0.5 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 q 0. 0. 0.3547(2) 1.  0 d
  O1    O2-    2 q 0. 0. 0.1587(3) 1.  0 d
  O2    O2-    2 s 0.5 0. 0.3768(3) 1.  0 d
  O3    O2-    2 r 0. 0.5 0.3776(3) 1.  0 d
  O4    O2-    1 e 0. 0.5 0. 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  O4    2.5(3) 0. 0. 1.5(3) 0. 3.9(4)
_refine_ls_R_factor_all            0.069