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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001760.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_1001760
_chemical_name_systematic
;
Mercury bismuth strontium lanthanum copper oxide (0.5/0.5/1.5/0.5/1/5)
;
_chemical_formula_structural       '(Hg0.5 Bi0.5) (Sr1.5 La0.5) Cu O5'
_chemical_formula_sum              'Bi.5 Cu Hg.5 La.5 O5 Sr1.5'
_publ_section_title
;
On the crystal structure of the "1201" superconductors Hg0.5 Bi0.5 Sr2-
x Lax Cu O5-d
;
loop_
_publ_author_name
  'Pelloquin, D'
  'Michel, C'
  'Hervieu, M'
  'Studer, F'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    257
_journal_year                      1996
_journal_page_first                195
_journal_page_last                 209
_cell_length_a                     3.7769(1)
_cell_length_b                     3.7769(1)
_cell_length_c                     8.8252(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       125.9
_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
  Bi5+   4.600
  Sr2+   2.000
  La3+   3.000
  Cu2+   2.200
  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. 0.5  0 d
  Bi1   Bi5+   1 a 0. 0. 0. 0.5  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.2929(3) 0.75  0 d
  La1   La3+   2 h 0.5 0.5 0.2929(3) 0.25  0 d
  Cu1   Cu2+   1 b 0. 0. 0.5 1.  0 d
  O1    O2-    2 e 0.5 0. 0.5(4) 1.  0 d
  O2    O2-    2 g 0. 0. 0.2280(4) 1.  0 d
  O3    O2-    4 n 0.301(14) 0.5(4) 0. 0.10(1)  0 d
  O4    O2-    4 j 0.385(4) 0.385(4) 0. 0.15(1)  0 d
_refine_ls_R_factor_all            0.046