#*********************************************************************************
#
# Crystallographic Information File for Gismondine
#
# Reference :
# Fischer, K. and Schramm, V.
# Adv. Chem. Ser., 101, 250-258, (1971)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
#**********************************************************************************
data_Gismondine
_chemical_name_systematic 'Gismondine'

_cell_length_a 9.843
_cell_length_b 10.023
_cell_length_c 10.616
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 92.417
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'P 1 1 21/a'
_symmetry_space_group_name_H-M 'P 1 1 21/a'
_symmetry_space_group_name_Hall '-P 2ac'
_space_group.IT_number 14

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
CA Ca 0.3537 0.7192 0.0764 1.39 0.92
SI1 Si 0.18142 0.4147 0.11288 0.55 1
SI2 Si 0.16038 0.9082 0.87012 0.48 1
SI3 Si 0.16921 0.09656 0.11329 0.32 0.2
AL1 Al 0.16921 0.09656 0.11329 0.32 0.8
AL2 Al 0.149 0.59053 0.8669 0.52 1
O1 O 0.9996 0.0787 0.1562 1.74 1
O2 O 0.2125 0.2624 0.0763 1.85 1
O3 O 0.0254 0.4361 0.1485 0.99 1
O4 O 0.3037 0.245 0.4027 1.48 1
O5 O 0.2136 0.9994 0.9861 0.85 1
O6 O 0.2595 0.0449 0.2437 0.82 1
O7 O 0.2777 0.4645 0.2288 0.91 1
O8 O 0.2253 0.5107 0.9944 1.21 1
H2O1 O2-(H2O) 0.5023 0.2596 0.1048 2.22 0.88
H2O2 O2-(H2O) 0.541 0.5914 0.1262 3.62 1
H2O3 O2-(H2O) 0.502 0.9113 0.1174 2.13 0.95
H2O4 O2-(H2O) 0.2306 0.7732 0.2369 7.72 0.61
H2O5 O2-(H2O) 0.4028 0.7407 0.318 4.11 0.48
H2O6 O2-(H2O) 0.1326 0.762 0.1794 17.25 0.4
# End of data for Gismondine