#*********************************************************************************<br>
#<br>
# Crystallographic Information File for Roggianite <br>
#<br>
# Reference : <br>
#   Giuseppetti, G., Mazzi, F., Tadini, C. and Galli, E.<br>
#   N. Jb. Miner. Mh., 7, 307-314, (1991)<br>
#<br>
#<br>
# CIF downloaded from the IZA-SC Database of Zeolite Structures<br>
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer<br>
# Database of Zeolite Structures: https://www.iza-structure.org/databases/ <br>
#<br>
#**********************************************************************************<br>


data_Roggianite<br>
_chemical_name_systematic 'Roggianite'<br><br>

_cell_length_a      18.33<br>
_cell_length_b      18.33<br>
_cell_length_c      9.16 <br>
_cell_angle_alpha   90 <br>
_cell_angle_beta    90 <br>
_cell_angle_gamma   90<br>
_cell_formula_units_Z   1<br>

<br>_space_group.name_H-M_ref   'I 4/m c m'<br>
_symmetry_space_group_name_H-M   'I 4/m c m'<br>
_symmetry_space_group_name_Hall  '-I 4 2c'<br>
_space_group.IT_number  140 <br>
<br>
 
 loop_<br>
_atom_site_label<br>
_atom_site_type_symbol<br>
_atom_site_fract_x<br>
_atom_site_fract_y<br>
_atom_site_fract_z<br>
_atom_site_B_iso_or_equiv<br>
_atom_site_occupancy<br>
Ca1  Ca  0.1769  0.1769  0.25  1.34  1<br>
SI1  Si  0.1044  0.281  0  0.95  1<br>
SI2  Si  0.1159  0.0408  0  0.79  1<br>
BE1  Be  0.2619  0.2381  0  1.42  1<br>
AL1  Al  0.2177  0  0.25  0.87  1<br>
O1  O  0.1353  0.3647  0  1.26  1<br>
O2  O  0.1641  0.0579  0.1457  1.26  1<br>
O3  O  0.0579  0.2673  0.1461  1.74  1<br>
O4  O  0.0451  0.0936  0  1.66  1<br>
O5  O  0.1725  0.2246  0  1.18  1<br>
O6  O  0.2935  0.2065  0.1512  1.34  1<br>
H1  H  0.324  0.176  0.145  2.37  1<br>
H2O1  O2-(H2O)  0.445  0.055  0.264  17.37  0.41<br>
H2O2  O2-(H2O)  0.375  0.079  0  10.26  0.27<br>
H2O1  O2-(H2O)  0.445  0.055  0.264  17.37  0.41<br>

# End of data for Roggianite<br>