data_global
_amcsd_formula_title 'YBa2Cu2.94O6.82'
loop_
_publ_author_name
'Brodt K'
'Fuess H'
'Paulus E F'
'Assmus W'
'Kowalewski J'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 46 
_journal_year 1990
_journal_page_first 354
_journal_page_last 358
_publ_section_title
;
 Untwinned single crystals of the high-temperature superconductor
 YBa2Cu3O7-x
;
_database_code_amcsd 0010104
_chemical_formula_sum 'Y Ba2 Cu2.941 O6.822'
_cell_length_a 3.836
_cell_length_b 3.883
_cell_length_c 11.686
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 174.065
_exptl_crystal_density_diffrn      6.292
_symmetry_space_group_name_H-M 'P m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,z'
  '-x,y,-z'
  '-x,y,z'
  'x,-y,-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
_atom_site_U_iso_or_equiv
Y1   0.50000   0.50000   0.50000   1.00000   0.00530
Ba1   0.50000   0.50000   0.18434   1.00000   0.00820
Cu1   0.00000   0.00000   0.00000   0.94100   0.00730
Cu2   0.00000   0.00000   0.35588   1.00000   0.00600
O1   0.00000   0.00000   0.15800   0.92100   0.01060
O2   0.50000   0.00000   0.37860   1.00000   0.00730
O3   0.00000   0.50000   0.37860   1.00000   0.00700
O4   0.00000   0.50000   0.00000   0.83000   0.01900
O5   0.50000   0.00000   0.00000   0.15000   0.01800
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 0.00600 0.00490 0.00510 0.00000 0.00000 0.00000
Ba1 0.01000 0.00690 0.00760 0.00000 0.00000 0.00000
Cu1 0.00970 0.00770 0.00450 0.00000 0.00000 0.00000
Cu2 0.00520 0.00430 0.00830 0.00000 0.00000 0.00000
O1 0.01400 0.01100 0.00700 0.00000 0.00000 0.00000
O2 0.00600 0.00600 0.01000 0.00000 0.00000 0.00000
O3 0.00700 0.00400 0.01000 0.00000 0.00000 0.00000
O4 0.03200 0.01100 0.01300 0.00000 0.00000 0.00000