data_1001377
_chemical_name_systematic          'Yttrium barium copper oxide (1/2/3/6.9)'
_chemical_formula_structural       'Y Ba2 Cu2.98 O6.92'
_chemical_formula_analytical       'Y Ba2 (Fe.05 Cu.95)3 O7'
_chemical_formula_sum              'Ba2 Cu2.98 O6.92 Y'
_publ_section_title
;
Crystallographic study of the tetragonal high-T~c~ superconductor Y
Ba~2~ (Cu~.95~ Fe~.05~)~3~ O~7~
;
loop_
_publ_author_name
  'Roth, G'
  'Heger, G'
  'Renker, B'
  'Pannetier, J'
  'Caignaert, V'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    153
_journal_year                      1988
_journal_page_first                972
_journal_page_last                 973
_cell_length_a                     3.863(1)
_cell_length_b                     3.863(1)
_cell_length_c                     11.626(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       173.5
_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
  Cu3+   2.860
  Cu2+   2.000
  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 0.1861(3) 1.  0 d
  Cu1   Cu3+   1 a 0. 0. 0. 0.98(1)  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3574(2) 1.  0 d
  O1    O2-    2 f 0. 0.5 0. 0.50(3)  0 d
  O2    O2-    4 i 0.5 0. 0.3782(2) 1.  0 d
  O3    O2-    2 g 0. 0. 0.1573(3) 0.96(2)  0 d
_refine_ls_R_factor_all            0.036