data_global
_amcsd_formula_title 'CaC3H2O4*2H2O'
loop_
_publ_author_name
'Marsh R E'
'Schomaker V'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 18 
_journal_year 1979
_journal_page_first 2331
_journal_page_last 2336
_publ_section_title
;
 Some incorrect space groups in Inorganic Chemistry, Volume 16
;
_database_code_amcsd 0012690
_chemical_formula_sum 'Ca C3 O6 H6'
_cell_length_a 13.955
_cell_length_b 6.855
_cell_length_c 6.835
_cell_angle_alpha 90
_cell_angle_beta 106.28
_cell_angle_gamma 90
_cell_volume 627.629
_exptl_crystal_density_diffrn      1.885
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.22270   0.00000   0.12314   1.00000 ?
C1   0.35320   0.00000  -0.14070   1.00000 ?
C2   0.42970   0.00000  -0.26380   1.00000 ?
C3   0.37540   0.00000  -0.49210   1.00000 ?
O12   0.32310   0.16000  -0.09080   1.00000 ?
O34   0.35190   0.16060  -0.58300   1.00000 ?
O5   0.12450   0.00000   0.36140   1.00000 ?
O6   0.08630   0.03640  -0.17700   0.50000 ?
H2   0.47200   0.11200  -0.22900   1.00000   0.01900
H5   0.13600   0.10000   0.44300   1.00000   0.07346
H6   0.09300   0.13900  -0.23700   0.50000   0.06586
H6*   0.03100   0.00000  -0.21600   1.00000   0.07219
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 0.02491 0.01452 0.01875 0.00000 0.00935 0.00000
C1 0.02091 0.01952 0.01417 0.00000 0.00312 0.00000
C2 0.01909 0.02523 0.02094 0.00000 0.00668 0.00000
C3 0.02182 0.02357 0.02137 0.00000 0.01024 0.00000
O12 0.04454 0.01666 0.03685 0.00698 0.02449 0.00319
O34 0.04727 0.02047 0.02442 -0.00047 0.00490 0.00296
O5 0.03454 0.03761 0.03555 -0.00698 0.00089 0.01048
O6 0.03454 0.02262 0.02704 0.00000 0.01469 0.00000