data_global
_amcsd_formula_title 'Ba2 Cu3 O6 Y'
loop_
_publ_author_name
'Roth G'
'Renker B'
'Heger G'
'Hervieu M'
'Domenges B'
'Raveau B'
_journal_name_full 'Zeitschrift fur Physik'
_journal_volume B69 
_journal_year 1987
_journal_page_first 53
_journal_page_last 59
_publ_section_title
;
 On the structure of non-superconducting YBa2Cu3O(6+ $-epsilon)
 _cod_database_code 1001421
;
_database_code_amcsd 0015852
_chemical_formula_sum 'Y Ba2 Cu3 O6'
_cell_length_a 3.865
_cell_length_b 3.865
_cell_length_c 11.852
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 177.048
_exptl_crystal_density_diffrn      6.098
_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
Y1   0.50000   0.50000   0.50000
Ba1   0.50000   0.50000   0.19510
Cu1   0.00000   0.00000   0.00000
Cu2   0.00000   0.00000   0.36090
O1   0.50000   0.00000   0.37930
O2   0.00000   0.00000   0.15210
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 0.00530 0.00530 0.00860 0.00000 0.00000 0.00000
Ba1 0.00850 0.00850 0.01000 0.00000 0.00000 0.00000
Cu1 0.01390 0.01390 0.01130 0.00000 0.00000 0.00000
Cu2 0.00430 0.00430 0.01220 0.00000 0.00000 0.00000
O1 0.00400 0.00780 0.01400 0.00000 0.00000 0.00000
O2 0.01660 0.01660 0.01360 0.00000 0.00000 0.00000