#*********************************************************************************
#
# Crystallographic Information File for Roggianite
#
# Reference :
# Wang, Y., Marler, B., Gies, H. and Müller, U.
# Chem. Mater., 17, 43-49, (2005)
#
#
# 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_Roggianite
_chemical_name_systematic 'Roggianite'

_cell_length_a 7.345
_cell_length_b 8.724
_cell_length_c 17.152
_cell_angle_alpha 90
_cell_angle_beta 114.2
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'P 1 2/c 1'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_symmetry_space_group_name_Hall '-P 2yc'
_space_group.IT_number 13

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
Si1 Si -0.062 0.8238 -0.0084 1.61 1
Si2 Si 0.6912 0.3973 0.9447 1.61 1
Si3 Si 0.2873 0.6479 0.6786 1.61 1
Si4 Si 0.273 0.347 0.9209 1.61 1
Si5 Si 0 0.4969 0.25 1.61 1
O1 O 0.1315 0.7211 0.0296 1.8 1
O2 O 0 0 0 1.8 1
O3 O 0.8079 0.7985 0.0468 1.8 1
O4 O 0.8077 0.777 0.8939 1.8 1
O5 O 0.7255 0.5097 0.0222 1.8 1
O6 O 0.4877 0.3072 0.924 1.8 1
O7 O 0.6798 0.4931 0.864 1.8 1
O8 O 0.142 0.6127 0.7243 1.8 1
O9 O 0.5 0.7013 0.75 1.8 1
O10 O 0.1281 0.3913 0.8263 1.8 1
# End of data for Roggianite