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
;
_database_code_amcsd 0014831
_chemical_compound_source 'Montalto di Castro, Viterbo, Latium, Italy'
_chemical_formula_sum 'Ca8 Al4 O36.6 C Cl2 H43.2'
_cell_length_a 10.020
_cell_length_b 11.501
_cell_length_c 16.286
_cell_angle_alpha 90
_cell_angle_beta 104.22
_cell_angle_gamma 90
_cell_volume 1819.293
_exptl_crystal_density_diffrn      2.082
_symmetry_space_group_name_H-M 'P 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  '-x,-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
Ca1   0.09900   0.12200   0.03900   1.00000   0.01400
Ca2   0.09700   0.62600   0.03200   1.00000   0.01400
Ca3   0.59900   0.37600   0.04000   1.00000   0.01300
Ca4   0.59700   0.87400   0.03300   1.00000   0.01400
Al1   0.25000   0.37400   0.00200   1.00000   0.01100
Al2   0.25000   0.87500  -0.00300   1.00000   0.01100
O-H11   0.10100  -0.03200  -0.06400   1.00000   0.01400
O-H12   0.10000   0.46100  -0.06200   1.00000   0.01900
O-H13   0.60200   0.21800  -0.06000   1.00000   0.01700
O-H14   0.59900   0.71400  -0.06600   1.00000   0.01500
O-H21   0.12500   0.32500   0.06800   1.00000   0.01400
O-H22   0.12000   0.82800   0.06000   1.00000   0.01700
O-H23   0.62300   0.57900   0.06400   1.00000   0.01400
O-H24   0.62200   0.07500   0.06600   1.00000   0.01800
O-H31   0.30500   0.01300   0.06500   1.00000   0.01700
O-H32   0.30300   0.51500   0.06100   1.00000   0.01700
O-H33   0.80400   0.26300   0.06600   1.00000   0.01700
O-H34   0.80200   0.76600   0.06000   1.00000   0.01600
Wat11   0.15300   0.10100   0.19400   1.00000   0.03300
Wat12   0.17100   0.63900   0.19200   1.00000   0.03500
Wat13   0.65800   0.38500   0.19500   1.00000   0.03800
Wat14   0.65900   0.86100   0.19000   1.00000   0.03800
C1   0.50000   0.12100   0.25000   1.00000   0.03200
O51   0.50000   0.00700   0.25000   1.00000   0.04200
O61   0.60800   0.17400   0.24600   1.00000   0.05100
Cl2   0.50000   0.60900   0.25000   1.00000   0.04200
Wat3   0.00000   0.25700   0.25000   1.00000   0.05100
Wat2   0.00000   0.49200   0.25000   0.60000   0.02800
Cl4   0.00000   0.87000   0.25000   1.00000   0.04800