#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007648.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_9007648
_chemical_name 'Hollandite'
loop_
_publ_author_name
'Post J E'
'Von Dreele R B'
'Buseck P R'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 38
_journal_year 1982
_journal_page_first 1056
_journal_page_last 1065
_publ_section_title
;
 Symmetry and cation displacements in hollandites:
 structure refinements of hollandite, cryptomelane and priderite
 Locality: Stuor Njuoskes, Sweden
 Note: Anisotropic displacement factors from ICSD
;
_chemical_formula_sum 'Ba.34 Pb.08 Mn3.24 Fe.64 Al.12 O8'
_cell_length_a 10.026
_cell_length_b 2.8782
_cell_length_c 9.729
_cell_angle_alpha 90
_cell_angle_beta 91.03
_cell_angle_gamma 90
_cell_volume 280.703
_symmetry_space_group_name_H-M 'I 1 2/m 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ba   0.00000   0.00000   0.00000   0.34000   0.01400
Pb   0.00000   0.20200   0.00000   0.04000   0.03600
Mn4+1   0.85183   0.00000   0.33266   0.75000   0.00490
Mn3+1   0.85183   0.00000   0.33266   0.06000   0.00490
Fe1   0.85183   0.00000   0.33266   0.16000   0.00490
Al1   0.85183   0.00000   0.33266   0.03000   0.00490
Mn4+2   0.33670   0.00000   0.15345   0.75000   0.00500
Mn3+2   0.33670   0.00000   0.15345   0.06000   0.00500
Fe2   0.33670   0.00000   0.15345   0.16000   0.00500
Al2   0.33670   0.00000   0.15345   0.03000   0.00500
O1   0.65830   0.00000   0.30220   1.00000   0.00880
O2   0.65520   0.00000   0.04140   1.00000   0.00840
O3   0.29400   0.00000   0.35020   1.00000   0.00880
O4   0.04150   0.00000   0.32220   1.00000   0.00790