data_global
_amcsd_formula_title 'Ba2 Cu2.78 O7 Y'
loop_
_publ_author_name
'Bordet P'
'Chaillout C'
'Fournier T'
'Marezio M'
'Kaldis E'
'Karpinski J'
'Jilek E'
_journal_name_full 'Physical Review'
_journal_volume B47 
_journal_year 1993
_journal_page_first 3465
_journal_page_last 3468
_publ_section_title
;
 Evidence by x-ray diffraction for two apical oxygen sites in a copper-
 deficient Y Ba2 Cu2.78 O7 crystal
 _cod_database_code 1008857
;
_database_code_amcsd 0016723
_chemical_formula_sum 'Y Ba2 Cu2.787 O7'
_cell_length_a 3.8764
_cell_length_b 3.8764
_cell_length_c 11.624
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 174.668
_exptl_crystal_density_diffrn      6.205
_symmetry_space_group_name_H-M 'P 4/m m m'
loop_
_space_group_symop_operation_xyz
  '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'
  '-x,y,z'
  'x,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1   0.50000   0.50000   0.50000   1.00000
Ba1   0.50000   0.50000   0.18937   1.00000
Cu1   0.00000   0.00000   0.00000   0.78700
Cu2   0.00000   0.00000   0.36020   1.00000
O1   0.00000   0.00000   0.14300   0.96000
O2   0.50000   0.00000   0.37630   1.00000
O3   0.50000   0.00000   0.00000   0.54000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Y1 0.00460 0.00460 0.00850 0.00000 0.00000 0.00000
Ba1 0.01470 0.01470 0.01140 0.00000 0.00000 0.00000
Cu1 0.02350 0.02350 0.00810 0.00000 0.00000 0.00000
Cu2 0.00410 0.00410 0.01040 0.00000 0.00000 0.00000
O1 0.00410 0.00410 0.09000 0.00000 0.00000 0.00000
O2 0.00600 0.01100 0.01100 0.00000 0.00000 0.00000
O3 0.30000 0.28000 0.01500 0.00000 0.00000 0.00000