data_1001421
_chemical_name_systematic          'Yttrium dibarium tricopper hexaoxide'
_chemical_formula_structural       'Y Ba2 Cu3 O6'
_chemical_formula_sum              'Ba2 Cu3 O6 Y'
_publ_section_title
;
On the structure of non-superconducting YBa~2~Cu~3~O(6+ $-epsilon)
;
loop_
_publ_author_name
  'Roth, G'
  'Renker, B'
  'Heger, G'
  'Hervieu, M'
  'Domenges, B'
  'Raveau, B'
_journal_name_full                 'Zeitschrift fuer Physik, B (1984-)'
_journal_coden_ASTM                ZPCMDN
_journal_volume                    69
_journal_year                      1987
_journal_page_first                53
_journal_page_last                 59
_cell_length_a                     3.865(1)
_cell_length_b                     3.865(1)
_cell_length_c                     11.852(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       177.0
_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
  Y3+    3.000
  Ba2+   2.000
  Cu2+   1.670
  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
  Y1    Y3+    1 d 0.5 0.5 0.5 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1951(2) 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3609(1) 1.  0 d
  O1    O2-    4 i 0.5 0. 0.3793(3) 1.  0 d
  O2    O2-    2 g 0. 0. 0.1521(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Y1    0.0053(2) 0. 0. 0.0053(2) 0. 0.0086(3)
  Ba1   0.0085(1) 0. 0. 0.0085(1) 0. 0.0100(1)
  Cu1   0.0139(4) 0. 0. 0.0139(4) 0. 0.0113(5)
  Cu2   0.0043(2) 0. 0. 0.0043(2) 0. 0.0122(4)
  O1    0.0040(13) 0. 0. 0.0078(13) 0. 0.0140(13)
  O2    0.0166(14) 0. 0. 0.0166(14) 0. 0.0136(21)
_refine_ls_R_factor_all            0.022