data_global
_amcsd_formula_title 'Ba Ca0.432 Cu2 O6.98 Pr0.568 Sr Tl0.964'
loop_
_publ_author_name
'Sundaresan A'
'Michel C'
'Raveau B'
'Huong P'
_journal_name_full 'Chemistry of Materials'
_journal_volume 9 
_journal_year 1997
_journal_page_first 2212
_journal_page_last 2217
_publ_section_title
;
 Charge-transfer-induced insulator-superconductor transition in
 TlBa2-xSrxCa0.4Pr0.6Cu2O7-d: a joint neutron/X ray Rietveld refinement,
 infrared absorption, and Raman scattering studies
 _cod_database_code 1001791
;
_database_code_amcsd 0012214
_chemical_formula_sum 'Tl.964 (Ba Sr) (Ca.432 Pr.568) Cu2 O6.98'
_cell_length_a 3.85262
_cell_length_b 3.85262
_cell_length_c 12.2813
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 182.287
_exptl_crystal_density_diffrn      6.906
_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   0.00000   0.08000   0.00000   0.24100
Ba1   0.50000   0.50000   0.20940   0.50000
Sr1   0.50000   0.50000   0.20940   0.50000
Ca1   0.50000   0.50000   0.50000   0.43200
Pr1   0.50000   0.50000   0.50000   0.56800
Cu1   0.00000   0.00000   0.36210   1.00000
O1   0.00000   0.00000   0.16810   1.00000
O2   0.50000   0.00000   0.37420   1.00000
O3   0.50000   0.39900   0.00000   0.24500