data_global
_amcsd_formula_title 'Bi0.4601 Cu O4.99 Sr1.86 Tl0.6499'
loop_
_publ_author_name
'Michel C'
'Hervieu M'
'Martin C'
'Maignan A'
'Huve M'
'Raveau B'
_journal_name_full 'Physica C'
_journal_volume 271 
_journal_year 1996
_journal_page_first 111
_journal_page_last 121
_publ_section_title
;
 Modulated ordering of bismuth and strontium in the "1201" cuprate
 (Tl2/3 Bi1/3)0.97 Sr1.86 Bi0.14 Cu O5-d
 _cod_database_code 1001763
;
_database_code_amcsd 0015079
_chemical_formula_sum 'Tl.65 Bi.46 Sr1.86 Cu O4.98'
_cell_length_a 3.7619
_cell_length_b 3.7619
_cell_length_c 8.9984
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 127.344
_exptl_crystal_density_diffrn      6.979
_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
Tl1   0.06200   0.00000   0.50000   0.16250
Bi1   0.06200   0.00000   0.50000   0.08000
Sr1   0.50000   0.50000   0.20180   0.93000
Bi2   0.50000   0.50000   0.20180   0.07000
Cu1   0.00000   0.00000   0.00000   1.00000
O1   0.50000   0.00000   0.00000   0.98000
O2   0.41200   0.41200   0.50000   0.25500
O3   0.00000   0.00000   0.27790   1.00500
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
Sr1 0.00690 0.00690 0.02090 0.00000 0.00000 0.00000
Bi2 0.00690 0.00690 0.02090 0.00000 0.00000 0.00000
O1 0.00170 0.00690 0.02420 0.00000 0.00000 0.00000
O2 0.01290 0.01290 0.01930 -0.00280 0.00000 0.00000
O3 0.01520 0.01520 0.00410 0.00000 0.00000 0.00000