#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012509
loop_
_publ_author_name
'Marsh, R. E.'
'Schomaker, V.'
_publ_section_title
;
 Some incorrect space groups in Inorganic Chemistry, Volume 16
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2331
_journal_page_last               2336
_journal_paper_doi               10.1021/ic50198a064
_journal_volume                  18
_journal_year                    1979
_chemical_formula_structural     CaC3H2O4*2H2O
_chemical_formula_sum            'C3 H6 Ca O6'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.28
_cell_angle_gamma                90
_cell_length_a                   13.955
_cell_length_b                   6.855
_cell_length_c                   6.835
_cell_formula_units_Z            4
_cell_volume                     627.629
_database_code_amcsd             0012690
_exptl_crystal_density_diffrn    1.885
_cod_original_formula_sum        'Ca C3 O6 H6'
_cod_database_code               9012509
_amcsd_formula_title             CaC3H2O4*2H2O
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012690
