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
 Superstructure
;
_database_code_amcsd 0014666
_chemical_formula_sum 'Ca C O4 H2'
_cell_length_a 10.5536
_cell_length_b 10.5536
_cell_length_c 7.5446
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 727.726
_exptl_crystal_density_diffrn      2.425
_symmetry_space_group_name_H-M 'P 31'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x-y,1/3+z'
  '-x+y,-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cal   0.18530   0.08790   0.33333   0.01773
Ca2   0.84130   0.42350   0.32710   0.01520
Ca3   0.52590   0.76410   0.33980   0.00380
C1   0.09200   0.17900   0.96500   0.02026
C2   0.75000   0.51600   0.03800   0.01140
C3   0.42900   0.83600   0.97300   0.02533
O11   0.20600   0.24000   0.06400   0.02026
O12   0.02000   0.24500   0.93600   0.02026
O13   0.88500   0.58700   0.08800   0.01140
O14   0.70100   0.57900   0.93600   0.01140
O15   0.54700   0.89900   0.06600   0.02533
O16   0.37000   0.91200   0.92700   0.02533
O21   0.06000   0.06200   0.87900   0.02026
O22   0.66000   0.40000   0.12300   0.01140
O23   0.40100   0.72300   0.87900   0.02533
Wat1   0.39200   0.19100   0.83500   0.00760
Wat2   0.06600   0.54100   0.82400   0.02026
Wat3   0.74800   0.87700   0.84900   0.01646