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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/9/9009551.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_9009551
_chemical_name 'Nabaphite'
loop_
_publ_author_name
'Baturin S V'
'Malinovskii Y A'
'Belov N V'
_journal_name_full "Doklady Akademii Nauk SSSR"
_journal_volume 266
_journal_year 1982
_journal_page_first 624
_journal_page_last 627
_publ_section_title
;
 The crystal structure of nabaphite NaBa[PO4]*9H2O
;
_chemical_formula_sum 'Na Ba P O13 H18'
_cell_length_a 10.7116
_cell_length_b 10.7116
_cell_length_c 10.7116
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1229.032
_symmetry_space_group_name_H-M 'P 21 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-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
Na   0.68080   0.68080   0.68080   1.00000   0.02837
Ba   0.05200   0.05200   0.05200   1.00000   0.01950
P   0.42800   0.42800   0.42800   1.00000   0.01786
O4   0.34500   0.34500   0.34500   0.86000 ?
O5   0.51100   0.51100   0.51100   0.14000 ?
O6   0.56050   0.43790   0.36630   0.28000 ?
O7   0.38800   0.50100   0.30700   0.39000 ?
O8   0.55500   0.36300   0.45500   0.33000 ?
Wat1   0.40170   0.08850   0.33830   1.00000   0.03686
Wat2   0.29890   0.14340   0.04100   1.00000   0.03420
Wat3   0.59610   0.28790   0.15900   1.00000   0.02938