#*********************************************************************************
#
# 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 and L.B. McCusker,
# Database of Zeolite Structures: http://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