#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009889.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_9009889
_chemical_name 'Pirssonite'
loop_
_publ_author_name
'Dickens B'
'Brown W E'
_journal_name_full "Inorganic Chemistry"
_journal_volume 8
_journal_year 1969
_journal_page_first 2093
_journal_page_last 2103
_publ_section_title
;
 The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite,
 and CaNa2(CO3)2*2(H2O), synthetic pirssonite
 Locality: synthetic
;
_chemical_formula_sum 'Ca Na2 C2 O8 H4'
_cell_length_a 11.340
_cell_length_b 20.096
_cell_length_c 6.034
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1375.080
_symmetry_space_group_name_H-M 'F d d 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/4+x,1/4-y,1/4+z'
  '1/4+x,3/4-y,3/4+z'
  '3/4+x,1/4-y,3/4+z'
  '3/4+x,3/4-y,1/4+z'
  '1/4-x,1/4+y,1/4+z'
  '1/4-x,3/4+y,3/4+z'
  '3/4-x,1/4+y,3/4+z'
  '3/4-x,3/4+y,1/4+z'
  '-x,1/2-y,1/2+z'
  '-x,-y,+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_Uiso_or_equiv
Ca   0.00000   0.00000   0.00000 ?
Na   0.56530   0.11180  -0.00730 ?
C   0.08410   0.13550  -0.00720 ?
O1   0.11690   0.19750  -0.01210 ?
O2   0.00520   0.11610   0.12910 ?
O3   0.12970   0.09350  -0.14200 ?
Ow4   0.60930   0.24320   0.06450 ?
H1   0.53000   0.26000   0.04000   0.01267
H2   0.61000   0.23000   0.21000   0.01267