#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001740.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_1001740
_chemical_name_systematic
;
Mercury praseodymium strontium iron oxide (0.3/0.57/4/2/9)
;
_chemical_formula_structural       '(Hg0.3 Pr0.57) Sr4 Fe2 O9'
_chemical_formula_sum            'Fe2 Hg0.3 O9 Pr0.57 Sr4'
_[local]_cod_chemical_formula_sum_orig 'Fe2 Hg.3 O9 Pr.57 Sr4'
_publ_section_title
;
A mercury-based ferrite with a 0201-1201 structure: (Hg, Pr) Sr4 Fe2 O9
;
loop_
_publ_author_name
  'Boullay, Ph'
  'Domenges, B'
  'Groult, D'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    124
_journal_year                      1996
_journal_page_first                1
_journal_page_last                 7
_cell_length_a                     3.8174(2)
_cell_length_b                     3.8138(2)
_cell_length_c                     30.33899(100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       441.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Hg2+   2.000
  Pr3+   3.000
  Sr2+   2.000
  Fe4+   3.845
  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+   2 a 0. 0. 0. 0.30(1)  0 d
  Pr1   Pr3+   2 a 0. 0. 0. 0.57(1)  0 d
  Sr1   Sr2+   4 i 0.5 0.5 0.0839(2) 1.  0 d
  Sr2   Sr2+   4 i 0.5 0.5 0.2054(2) 1.  0 d
  Fe1   Fe4+   4 i 0. 0. 0.1476(3) 1.  0 d
  O1    O2-    4 f 0.19 0. 0.5 0.5  0 d
  O2    O2-    4 i 0. 0. 0.071(1) 1.  0 d
  O3    O2-    4 j 0.5 0. 0.1412(8) 1.  0 d
  O4    O2-    4 j 0. 0.5 0.1412(8) 1.  0 d
  O5    O2-    4 i 0. 0. 0.214(1) 1.  0 d
_refine_ls_R_factor_all            0.059
_cod_database_code 1001740