#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001814.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_1001814
_chemical_name_systematic
;
Bismuth lead strontium calcium manganese oxide (1.5/0.5/1.53/1.47/2/9)
;
_chemical_formula_structural       '(Bi1.5 Pb0.5) (Sr1.53 Ca1.47) (Mn2 O9)'
_chemical_formula_sum            'Bi1.5 Ca1.47 Mn2 O9 Pb0.5 Sr1.53'
_[local]_cod_chemical_formula_sum_orig 'Bi1.5 Ca1.47 Mn2 O9 Pb.5 Sr1.53'
_publ_section_title
;
A bismuth manganite with the "2212" structure: Bi2-x Pbx Sr1.5 Ca1.5
Mn2 O9-d
;
loop_
_publ_author_name
  'Hervieu, M'
  'Michel, C'
  'Pelloquin, D'
  'Maignan, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    132
_journal_year                      1997
_journal_page_first                420
_journal_page_last                 431
_cell_length_a                     5.3594(1)
_cell_length_b                     5.3443(1)
_cell_length_c                     30.976(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       887.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'A b m m'
_symmetry_Int_Tables_number        67
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '-x,1/2-y,z'
  'x,1/2-y,-z'
  '-x,-y,-z'
  'x,-y,z'
  'x,1/2+y,-z'
  '-x,1/2+y,z'
  'x,1/2+y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  'x,-y,1/2-z'
  '-x,1/2-y,1/2-z'
  'x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '-x,y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Pb2+   2.000
  Sr2+   2.000
  Ca2+   2.000
  Mn3+   3.250
  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
  Bi1   Bi3+   8 m 0.761(1) 0. 0.0493(1) 0.75  0 d
  Pb1   Pb2+   8 m 0.761(1) 0. 0.0493(1) 0.25  0 d
  Sr1   Sr2+   8 m 0.75 0.5 0.1296(4) 0.35  0 d
  Ca1   Ca2+   8 m 0.75 0.5 0.1296(4) 0.65  0 d
  Sr2   Sr2+   4 e 0.75 0.5 0.25 0.83  0 d
  Ca2   Ca2+   4 e 0.75 0.5 0.25 0.17  0 d
  Mn1   Mn3+   8 m 0.761(5) 0. 0.1873(4) 1.  0 d
  O1    O2-    8 m 0.871(8) 0.5 0.0493(1) 1.  0 d
  O2    O2-    8 m 0.75 0. 0.119(1) 1.  0 d
  O3    O2-    8 k 0.5 0.25 0.1803(8) 1.  0 d
  O4    O2-    8 j 0. 0.25 0.1803(8) 1.  0 d
  O5    O2-    4 g 0.75 0. 0.25 1.  0 d
_refine_ls_R_factor_all            0.12