data_1001572
_chemical_name_systematic
;
Yttrium calcium barium mercury copper oxide (0.6/0.4/2/0.7/2/6.6)
;
_chemical_formula_structural       '(Y0.6 Ca0.4) Ba2 Hg0.73 Cu2 O6.6'
_chemical_formula_analytical       'Y0.63 Ca0.53 Ba2 Cu2.21 Hg0.63 6.6'
_chemical_formula_sum              'Ba2 Ca.4 Cu2 Hg.73 O6.6 Y.6'
_publ_section_title
;
A new "1212" mercury-based 90K superconductor: Y~0.6~Ca~0.4~Ba~2~(Hg~1-
x~M~x~)Cu~2~O~6+y~
;
loop_
_publ_author_name
  'Maignan, A'
  'Van=Tendeloo, G'
  'Hervieu, M'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    212
_journal_year                      1993
_journal_page_first                239
_journal_page_last                 244
_cell_length_a                     3.870(1)
_cell_length_b                     3.870(1)
_cell_length_c                     12.537(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       187.8
_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
  Hg2+   2.000
  Ba2+   2.000
  Y3+    3.000
  Ca2+   2.000
  Cu3+   2.570
  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
  Hg1   Hg2+   1 a 0. 0. 0. 0.73(2)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2137(3) 1.  0 d
  Y1    Y3+    1 d 0.5 0.5 0.5 0.6  0 d
  Ca1   Ca2+   1 d 0.5 0.5 0.5 0.4  0 d
  Cu1   Cu3+   2 g 0. 0. 0.3728(3) 1.  0 d
  O1    O2-    2 g 0. 0. 0.163(3) 1.  0 d
  O2    O2-    4 i 0. 0.5 0.385(2) 1.  0 d
  O3    O2-    1 c 0.5 0.5 0. 0.6(1)  0 d
_refine_ls_R_factor_all            0.068