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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007645.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_9007645
_chemical_name 'Andersonite'
loop_
_publ_author_name
'Coda A'
'Della Giusta A'
'Tazzoli V'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 37
_journal_year 1981
_journal_page_first 1496
_journal_page_last 1500
_publ_section_title
;
 The structure of synthetic andersonite, Na2Ca[UO2(CO3)3].x(H2O) (x~5.6)
 Note: anisotropic displacement factors are from ICSD
 Note: B(2,2) for C2 changed to reproduce Biso and make positive definite
;
_chemical_formula_sum 'Na2 Ca U C3 O16 H10'
_cell_length_a 17.902
_cell_length_b 17.902
_cell_length_c 23.734
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 6587.258
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Na1   0.18420  -0.18420   0.16220   0.03673
Na2   0.12710  -0.12710   0.89120   0.04559
Ca   0.54420  -0.54420   0.05660   0.02406
U   0.22372  -0.22372   0.01171   0.02229
C1   0.25500  -0.25500   0.90100   0.05066
C2   0.34900   0.42100   0.06600   0.02533
O1   0.26210  -0.26210   0.84710   0.02913
O2   0.50610   0.31340   0.07080   0.03293
O3   0.27060   0.38570   0.08590   0.02913
O4   0.36640   0.45940   0.01930   0.03293
O5   0.40670   0.41330   0.09480   0.03166
O6   0.27460  -0.27460   0.04890   0.04179
O7   0.17350  -0.17350   0.97570   0.03546
Wat1   0.56050  -0.56050   0.16220   0.02913
Wat2   0.40930  -0.40930   0.13790   0.02786
Wat3   0.40300   0.00000   0.50000   0.03546
Wat4   0.18300   0.19200   0.05930   0.06206