#*********************************************************************************
#
# Crystallographic Information File for Garronite
#
# Reference :
# Artioli, G.
# Am. Mineral., 77, 189-196, (1992)
#
#
# 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_Garronite
_chemical_name_systematic 'Garronite'

_cell_length_a 9.9266
_cell_length_b 9.9266
_cell_length_c 10.3031
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'I -4 m 2'
_symmetry_space_group_name_H-M 'I -4 m 2'
_symmetry_space_group_name_Hall 'I -4 -2'
_space_group.IT_number 119

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
NA1 Na 0 0.281 0.223 6.32 0.1
CA1 Ca 0 0.352 0.094 8.69 0.197
CA2 Ca 0 0.238 0.107 8.69 0.155
SI1 Si 0.1607 0.1607 0.5 3.08 0.65
SI2 Si 0.3421 0.1579 0.25 4.03 0.65
AL1 Al 0.1607 0.1607 0.5 3.08 0.35
AL2 Al 0.3421 0.1579 0.25 4.03 0.35
O11 O 0.1746 0 0.5351 2.68 1
O12 O 0.3078 0 0.2192 2.53 1
O2 O 0.2922 0.2488 0.1244 6.71 1
H2O1 O2-(H2O) 0 0 0.159 9.24 1
H2O21 O2-(H2O) 0.105 0.395 0.25 2.05 0.14
H2O22 O2-(H2O) 0.161 0.433 0.234 2.05 0.24
H2O3 O2-(H2O) 0 0.173 0.981 16.58 0.39
# End of data for Garronite