data_global
_amcsd_formula_title 'Ba2 Cu2.93 O7 Y'
loop_
_publ_author_name
'Roth G'
'Heger G'
'Renker B'
'Pannetier J'
'Caignaert V'
'Hervieu M'
'Raveau B'
_journal_name_full 'Physica C'
_journal_volume 153 
_journal_year 1988
_journal_page_first 972
_journal_page_last 973
_publ_section_title
;
 Crystallographic study of the tetragonal high-Tc superconductor
 YBa2(Cu.95Fe.05)3O7
 _cod_database_code 1001379
;
_database_code_amcsd 0015012
_chemical_formula_sum 'Y Ba2 Cu2.933 O6.968'
_cell_length_a 3.862
_cell_length_b 3.862
_cell_length_c 11.673
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 174.103
_exptl_crystal_density_diffrn      6.308
_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   0.18550   1.00000
Cu1   0.00000   0.00000   0.00000   0.94100
Cu2   0.00000   0.00000   0.35650   0.99600
O1   0.00000   0.50000   0.00000   0.48400
O2   0.50000   0.00000   0.37810   1.00000
O3   0.00000   0.00000   0.15890   1.00000
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 0.00570 0.00570 0.00810 0.00000 0.00000 0.00000
Ba1 0.01090 0.01090 0.01020 0.00000 0.00000 0.00000
Cu1 0.01010 0.01010 0.00640 0.00000 0.00000 0.00000
Cu2 0.00540 0.00540 0.01090 0.00000 0.00000 0.00000
O1 0.03700 0.01300 0.01400 0.00000 0.00000 0.00000
O2 0.00280 0.00900 0.01350 0.00000 0.00000 0.00000
O3 0.02090 0.02090 0.01000 0.00000 0.00000 0.00000