#*********************************************************************************
#
# Crystallographic Information File for Roggianite 
#
# Reference : 
#   Giuseppetti, G., Mazzi, F., Tadini, C. and Galli, E.
#   N. Jb. Miner. Mh., 7, 307-314, (1991)
#
#
# 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_Roggianite
_chemical_name_systematic 'Roggianite'

_cell_length_a      18.33
_cell_length_b      18.33
_cell_length_c      9.16 
_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 c m'
_symmetry_space_group_name_H-M   'I 4/m c m'
_symmetry_space_group_name_Hall  '-I 4 2c'
_space_group.IT_number  140 

 
 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  0.1769  0.1769  0.25  1.34  1
SI1  Si  0.1044  0.281  0  0.95  1
SI2  Si  0.1159  0.0408  0  0.79  1
BE1  Be  0.2619  0.2381  0  1.42  1
AL1  Al  0.2177  0  0.25  0.87  1
O1  O  0.1353  0.3647  0  1.26  1
O2  O  0.1641  0.0579  0.1457  1.26  1
O3  O  0.0579  0.2673  0.1461  1.74  1
O4  O  0.0451  0.0936  0  1.66  1
O5  O  0.1725  0.2246  0  1.18  1
O6  O  0.2935  0.2065  0.1512  1.34  1
H1  H  0.324  0.176  0.145  2.37  1
H2O1  O2-(H2O)  0.445  0.055  0.264  17.37  0.41
H2O2  O2-(H2O)  0.375  0.079  0  10.26  0.27
H2O1  O2-(H2O)  0.445  0.055  0.264  17.37  0.41

# End of data for Roggianite