#*********************************************************************************
#
# 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, 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 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