data_global
_chemical_name_mineral '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
;
_database_code_amcsd 0012678
_chemical_compound_source '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
_exptl_crystal_density_diffrn      2.339
_symmetry_space_group_name_H-M 'F d d 2'
loop_
_space_group_symop_operation_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_U_iso_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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00924 0.00798 0.00633 0.00000 0.00000 0.00000
Na 0.01380 0.03660 0.01038 0.00000 0.00127 0.00000
C 0.01064 0.01330 0.00697 0.00000 -0.00519 0.00000
O1 0.02229 0.01025 0.01570 -0.00051 -0.00545 0.00025
O2 0.01102 0.01837 0.00924 -0.00013 0.00291 0.00000
O3 0.01368 0.01635 0.01330 0.00013 0.00380 -0.00025
Ow4 0.01596 0.02521 0.02052 0.00076 0.00798 0.00088