data_global
_amcsd_formula_title 'Ba2 Cu1.16 Hg0.84 O4.19'
loop_
_publ_author_name
'Pelloquin D'
'Hardy V'
'Maignan A'
'Raveau B'
_journal_name_full 'Physica C'
_journal_volume 273 
_journal_year 1997
_journal_page_first 205
_journal_page_last 212
_publ_section_title
;
 Single crystals of the 96 K superconductor (Hg, Cu) Ba2 Cu O4+d:
 growth, structure and magnetism
 _cod_database_code 1001764
;
_database_code_amcsd 0015080
_chemical_formula_sum 'Hg.84 Cu1.16 Ba2 O4.19'
_cell_length_a 3.8845
_cell_length_b 3.8845
_cell_length_c 9.5237
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 143.706
_exptl_crystal_density_diffrn      6.747
_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
Hg1   0.00000   0.00000   0.00000   0.84000
Cu1   0.00000   0.00000   0.04400   0.08000
Ba1   0.50000   0.50000   0.29890   1.00000
Cu2   0.00000   0.00000   0.50000   1.00000
O1   0.50000   0.00000   0.50000   1.00000
O2   0.00000   0.00000   0.20700   0.93000
O3   0.50000   0.50000   0.00000   0.05000
O4   0.50000   0.00000   0.10000   0.07000
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
Hg1 0.01260 0.01260 0.00410 0.00000 0.00000 0.00000
Cu1 0.00200 0.00200 0.00000 0.00000 0.00000 0.00000
Ba1 0.00630 0.00630 0.01760 0.00000 0.00000 0.00000
Cu2 0.00300 0.00300 0.02100 0.00000 0.00000 0.00000