data_global
_chemical_name_mineral 'Hydrocalumite'
loop_
_publ_author_name
'Sacerdoti M'
'Passaglia E'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1988 
_journal_year 1988
_journal_page_first 462
_journal_page_last 475
_publ_section_title
;
 Hydrocalumite from Latium, Italy: its crystal structure and relationship
 with related synthetic phases
 Note: this is the structure of the subcell, not the true cell
;
_database_code_amcsd 0014832
_chemical_compound_source 'Montalto di Castro, Viterbo, Latium, Italy'
_chemical_formula_sum 'Ca2 Al O9.5 H10.46 C.36 Cl.48'
_cell_length_a 10.020
_cell_length_b 5.751
_cell_length_c 16.286
_cell_angle_alpha 90
_cell_angle_beta 104.22
_cell_angle_gamma 90
_cell_volume 909.726
_exptl_crystal_density_diffrn      2.125
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-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   0.09800   0.24920   0.03610   1.00000   0.01450
Al   0.25000   0.75000   0.00000   1.00000   0.01120
O1   0.09970  -0.06980  -0.06310   1.00000   0.01400
H1   0.09200  -0.05200  -0.11700   1.00000   0.01400
O2   0.12280   0.65290   0.06380   1.00000   0.01570
H2   0.13100   0.70500   0.12000   1.00000 ?
O3   0.30310   0.02860   0.06300   1.00000   0.01410
H3   0.36300   0.01600   0.11800   1.00000   0.01140
O4   0.16140   0.24250   0.19170   1.00000   0.05120
H41   0.14500   0.35800   0.21700   0.50000   0.05100
H42   0.14400   0.14300   0.21000   0.50000   0.05100
H43   0.23500   0.26500   0.20600   0.50000   0.05100
H44   0.10300   0.28800   0.21500   0.50000   0.05100
O5   0.50000   0.01700   0.25000   0.55000   0.04870
O6   0.60860   0.35120   0.24840   0.36000   0.07370
Wat7   0.50000   0.49090   0.25000   0.23000   0.04200
C   0.50000   0.22640   0.25000   0.36000   0.03930
Cl   0.50000   0.22640   0.25000   0.48000   0.03930