#***************************************************************************
#
# Crystallographic Information File for Heulandite
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker,
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
#***************************************************************************
data_HEU
_chemical_name_systematic
'Heulandite'
_chemical_formula_structural
'|K8.48(H2O)18| [Si26.64Al9.36O72]'
_cell_length_a 17.767
_cell_length_b 17.958
_cell_length_c 7.431
_cell_angle_alpha 90
_cell_angle_beta 115.93
_cell_angle_gamma 90
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'C12/m1'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
K1 K 0.079 0.0 0.281 19.1 0.34
K2 K 0.071 0.0 0.110 10.6 0.36
K3 K 0.241 0.500 0.061 3.4 0.74
K4 K 0.210 0.500 -0.033 4.6 0.19
K5 K 0.032 0.500 0.190 9.6 0.49
SI1 Si 0.1794 0.1686 0.0978 1.0 0.74
SI2 Si 0.2146 0.4108 0.5063 1.1 0.74
SI3 Si 0.2083 0.1912 0.7161 1.0 0.74
SI4 Si 0.0668 0.2983 0.4176 1.1 0.74
SI5 Si 0.0 0.2173 0.0 1.3 0.74
AL1 Al 0.1794 0.1686 0.0978 1.0 0.26
AL2 Al 0.2146 0.4108 0.5063 1.1 0.26
AL3 Al 0.2083 0.1912 0.7161 1.0 0.26
AL4 Al 0.0668 0.2983 0.4176 1.1 0.26
AL5 Al 0.0 0.2173 0.0 1.3 0.26
O1 O 0.1981 0.5000 0.4565 2.3 1.0
O2 O 0.2330 0.1213 0.6144 2.7 1.0
O3 O 0.1882 0.1535 0.8902 3.0 1.0
O4 O 0.2304 0.1008 0.2473 2.5 1.0
O5 O 0.0 0.3257 0.5000 3.2 1.0
O6 O 0.0805 0.1614 0.0499 2.6 1.0
O7 O 0.1226 0.2296 0.5515 3.2 1.0
O8 O 0.0142 0.2709 0.1891 3.4 1.0
O9 O 0.2153 0.2492 0.1928 2.4 1.0
O10 O 0.1208 0.3708 0.4225 2.8 1.0
H2O1 O2-(H2O) 0.408 0.092 0.049 9.7 1.0
H2O2 O2-(H2O) 0.008 0.099 0.414 8.0 0.5
H2O3 O2-(H2O) 0.365 0.500 0.334 6.7 0.45
H2O4 O2-(H2O) 0.419 0.500 0.207 10.3 0.55
H2O5 O2-(H2O) 0.0 0.500 0.500 10.9 1.0
# End of data for Heulandite