#*********************************************************************************
#
# Crystallographic Information File for Stellerite
#
# Reference :
# Galli, E. and Alberti, A.
# Bull. Soc. fr. Minéral. Cristallogr., 98, 11-18, (1975)
#
#
# 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_Stellerite
_chemical_name_systematic 'Stellerite'
_cell_length_a 13.599
_cell_length_b 18.222
_cell_length_c 17.863
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'F m m m'
_symmetry_space_group_name_H-M 'F m m m'
_symmetry_space_group_name_Hall '-F 2 2'
_space_group.IT_number 69
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
CA1 Ca 0.5 0 0.291 3.23 1
SI1 Si 0.3857 0.3072 0.3769 0.78 0.778
SI3 Si 0.3013 0.4112 0.5 0.85 0.778
SI4 Si 0.3883 0.1833 0.5 0.83 0.778
SI5 Si 0.25 0.25 0.25 1.04 0.778
AL1 Al 0.3857 0.3072 0.3769 0.78 0.222
AL3 Al 0.3013 0.4112 0.5 0.85 0.222
AL4 Al 0.3883 0.1833 0.5 0.83 0.222
AL5 Al 0.25 0.25 0.25 1.04 0.222
O1 O 0.3175 0.3046 0.3018 2.46 1
O3 O 0.3721 0.2321 0.4251 3.07 1
O4 O 0.3577 0.3802 0.4239 2.87 1
O7 O 0.5 0.3141 0.3493 2.1 1
O8 O 0.3135 0.1129 0.5 2.37 1
O9 O 0.31 0.5 0.5 2.44 1
O10 O 0.5 0.1495 0.5 2.13 1
H2O1 O2-(H2O) 0.395 0.098 0.313 4.9 0.2
H2O2 O2-(H2O) 0.5 0.128 0.303 7.8 0.8
H2O3 O2-(H2O) 0.459 0 0.423 3.3 0.37
H2O4 O2-(H2O) 0.376 0 0.39 13 0.45
H2O5 O2-(H2O) 0.459 0.5 0.339 4.5 0.43
H2O6 O2-(H2O) 0.368 0.5 0.312 10.8 0.62
H2O7 O2-(H2O) 0.321 0.056 0.288 9.1 0.2
# End of data for Stellerite