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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004185.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_9004185
_chemical_name 'Mannardite'
loop_
_publ_author_name
'Szymanski J T'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 24
_journal_year 1986
_journal_page_first 67
_journal_page_last 78
_publ_section_title
;
 The crystal structure of mannardite, a new hydrated cryptomelane-group
 (hollandite) mineral with a doubled short axis
;
_chemical_formula_sum 'Ba.517 (Ti2.984 V.508 Cr.508) O8.483 H2'
_cell_length_a 14.357
_cell_length_b 14.357
_cell_length_c 5.908
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1217.777
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '3/4+y,1/4-x,1/4-z'
  '1/4+y,3/4-x,3/4-z'
  '3/4-y,1/4+x,1/4+z'
  '1/4-y,3/4+x,3/4+z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '3/4-y,3/4+x,3/4-z'
  '1/4-y,1/4+x,1/4-z'
  '3/4+y,3/4-x,3/4+z'
  '1/4+y,1/4-x,1/4+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
Ba1   0.00000   0.25000   0.62500   0.11400
Ba2   0.00000   0.25000   0.54740   0.02800
Ba3   0.00000   0.25000   0.12500   0.80800
Ba4   0.00000   0.25000   0.05250   0.02800
Ti1   0.24452   0.34237   0.12453   0.74600
V1   0.24452   0.34237   0.12453   0.22000
Cr1   0.24452   0.34237   0.12453   0.03400
Ti2   0.59098   0.50933   0.12613   0.74600
Cr2   0.59098   0.50933   0.12613   0.22000
V2   0.59098   0.50933   0.12613   0.03400
O1   0.32008   0.22580   0.12611   1.00000
O2   0.35252   0.56283   0.12194   1.00000
O3   0.18545   0.10368   0.12477   1.00000
O4   0.47578   0.43039   0.12928   1.00000
Wat1   0.00000   0.25000   0.62500   0.83000
Wat2   0.00000   0.25000   0.12500   0.13600