data_1008864
_chemical_name_systematic
;
Mercury barium calcium copper oxide (1/2/2/3/8.16)
;
_chemical_formula_structural       'Hg Ba2 Ca2 Cu3 O8.16'
_chemical_formula_sum              'Ba2 Ca2 Cu3 Hg O8.16'
_publ_section_title
;
Pressure-induced structural changes in superconducting Hg Ba2 Ca(n-1)
Cu(n) O(2n+2+d) (n=1,2,3) componunds
;
loop_
_publ_author_name
  'Armstrong, A R'
  'David, W I F'
  'Gameson, I'
  'Edwards, P P'
  'Capponi, J J'
  'Bordet, P'
  'Marezio, M'
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_coden_ASTM                PRBMDO
_journal_volume                    52
_journal_year                      1995
_journal_page_first                15551
_journal_page_last                 15557
_cell_length_a                     3.8089(3)
_cell_length_b                     3.8089(3)
_cell_length_c                     15.400(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       223.4
_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
  Ca2+   2.000
  Cu2+   2.110
  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. 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1674(12) 1.  0 d
  Ca1   Ca2+   2 h 0.5 0.5 0.3999(15) 1.  0 d
  Cu1   Cu2+   1 b 0. 0. 0.5 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.2963(9) 1.  0 d
  O1    O2-    2 e 0. 0.5 0.5 1.  0 d
  O2    O2-    4 i 0.5 0. 0.3015(9) 1.  0 d
  O3    O2-    2 g 0. 0. 0.1265(10) 1.  0 d
  O4    O2-    1 c 0.5 0.5 0. 0.16(3)  0 d