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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001764
_chemical_name_systematic
;
Mercury barium copper oxide (0.84/2/1.16/4.19)
;
_chemical_formula_structural       '(Hg0.84 Cu0.16) Ba2 Cu O4.19'
_chemical_formula_sum            'Ba2 Cu1.16 Hg0.84 O4.19'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Cu1.16 Hg.84 O4.19'
_publ_section_title
;
Single crystals of the 96 K superconductor (Hg, Cu) Ba2 Cu O4+d:
growth, structure and magnetism
;
loop_
_publ_author_name
  'Pelloquin, D'
  'Hardy, V'
  'Maignan, A'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    273
_journal_year                      1997
_journal_page_first                205
_journal_page_last                 212
_cell_length_a                     3.8845(3)
_cell_length_b                     3.8845(3)
_cell_length_c                     9.5237(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       143.7
_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
  Cu2+   2.327
  Ba2+   2.000
  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. 0.84(1)  0 d
  Cu1   Cu2+   2 g 0. 0. 0.044(5) 0.08(1)  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.2989(2) 1.  0 d
  Cu2   Cu2+   1 b 0. 0. 0.5 1.  0 d
  O1    O2-    2 e 0.5 0. 0.5 1.  0 d
  O2    O2-    2 g 0. 0. 0.207(3) 0.93(4)  0 d
  O3    O2-    1 c 0.5 0.5 0. 0.05  0 d
  O4    O2-    4 i 0.5 0. 0.10(2) 0.07(4)  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Hg1   0.0126(6) 0. 0. 0.0126(6) 0. 0.0041(6)
  Cu1   0.002(9) 0. 0. 0.002(9) 0. .000(2)
  Ba1   0.0063(4) 0. 0. 0.0063(4) 0. 0.0176(8)
  Cu2   0.003(1) 0. 0. 0.003(1) 0. 0.021(2)
_refine_ls_R_factor_all            0.059
_cod_database_code 1001764