data_1001659
_chemical_name_systematic
;
Thallium(III) barium strontium calcium copper oxide (1.2/1/0.96/0.8/2/7)
;
_chemical_formula_structural       'Tl (Ca0.78 Tl0.22) (Ba0.52 Sr0.48)2 Cu2 O7'
_chemical_formula_sum              'Ba1.04 Ca.78 Cu2 O7 Sr.96 Tl1.22'
_publ_section_title
;
Single crystal study of the 'BaSr' 1212 superconductor Tl1+x Ba Sr Ca1-
x Cu2 O7-d
;
loop_
_publ_author_name
  'Labbe, Ph'
  'Ledesert, M'
  'Maignan, A'
  'Martin, C'
  'Leligny, H'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    51
_journal_year                      1995
_journal_page_first                18
_journal_page_last                 22
_cell_length_a                     3.8234(9)
_cell_length_b                     3.8234(9)
_cell_length_c                     12.384(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       181.0
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  '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'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Ca2+   2.000
  Ba2+   2.000
  Sr2+   2.000
  Cu2+   2.390
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Tl1   Tl3+   4 l 0.0862(6) 0. 0. 0.25  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.78(1)  0 d
  Tl2   Tl3+   1 d 0.5 0.5 0.5 0.22(1)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2128(1) 0.52(2)  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.2128(1) 0.48(2)  0 d
  Cu1   Cu2+   2 g 0. 0. 0.3675(2) 1.  0 d
  O1    O2-    4 i 0.5 0. 0.3749(8) 1.  0 d
  O2    O2-    2 g 0. 0. 0.164(1) 1.  0 d
  O3    O2-    1 c 0.5 0.5 0. 1.  0 d
_refine_ls_R_factor_all            0.028