data_global
_chemical_name_mineral 'Monohydrocalcite'
loop_
_publ_author_name
'Effenberger E'
_journal_name_full 'Monatshefte fur Chemie'
_journal_volume 112 
_journal_year 1981
_journal_page_first 899
_journal_page_last 909
_publ_section_title
;
 Kristallstruktur und infrarot-absorptionsspektrum von synthetischem
 monohydrocalcit, CaCO3*H2O
 Substructure
;
_database_code_amcsd 0014665
_chemical_formula_sum 'Ca C O4 H2'
_cell_length_a 6.0931
_cell_length_b 6.0931
_cell_length_c 7.5446
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 242.574
_exptl_crystal_density_diffrn      2.425
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,2/3-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   0.27690   0.00000   0.33333   1.00000   0.01558
C   0.71880  -0.02610   0.36360   0.50000   0.01431
O1   0.45600   0.27440   0.06960   1.00000   0.02026
O2   0.06910  -0.05040   0.78560   0.50000   0.02482
Ow   0.60270   0.00000   0.83333   1.00000   0.02229
H   0.55200   0.09500   0.91600   1.00000 ?
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 0.01721 0.01270 0.02393 0.01270 -0.00020 -0.00040
O1 0.01411 0.01693 0.02884 0.00846 0.00403 0.00403
O2 0.00846 0.03950 0.02884 0.01270 -0.00807 -0.01613
Ow 0.02962 0.01834 0.02884 0.01834 0.00807 0.01613