#*********************************************************************************<br>
#<br>
# Crystallographic Information File for Offretite <br>
#<br>
# Reference : <br>
#   Gard, J.A. and Tait, J.M.<br>
#   Acta Crystallogr., B28, 825-834, (1972)<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_Offretite<br>
_chemical_name_systematic 'Offretite'<br><br>

_cell_length_a      13.291<br>
_cell_length_b      13.291<br>
_cell_length_c      7.582 <br>
_cell_angle_alpha   90 <br>
_cell_angle_beta    90 <br>
_cell_angle_gamma   120<br>
_cell_formula_units_Z   1<br>

<br>_space_group.name_H-M_ref   'P -6 m 2'<br>
_symmetry_space_group_name_H-M   'P -6 m 2'<br>
_symmetry_space_group_name_Hall  'P -6 2'<br>
_space_group.IT_number  187 <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>
K1  K  0  0  0.5  2.2  1<br>
MG  Mg  0.33333  0.66667  0  1.8  0.82<br>
CA1  Ca  0.66667  0.33333  0.377  3.3  0.39<br>
CA2  Ca  0  0  0.13  4  0.07<br>
SI1  Si  0.0027  0.2342  0.2085  0.88  1<br>
SI2  Si  0.093  0.4251  0.5  0.68  1<br>
O1  O  0.029  0.351  0.329  2.29  1<br>
O2  O  0.101  0.202  0.257  2.2  1<br>
O3  O  0.255  0.127  0.293  3.3  1<br>
O4  O  0.012  0.267  0  1.5  1<br>
O5  O  0.23  0.46  0.5  1.5  1<br>
O6  O  0.075  0.537  0.5  2  1<br>
H2O1  O2-(H2O)  0.33333  0.66667  0.261  1.7  0.9<br>
H2O2  O2-(H2O)  0.243  0.486  0  1.7  0.34<br>
H2O3  O2-(H2O)  0.16  0.52  0  2.6  0.14<br>
H2O4  O2-(H2O)  0.485  0.242  0.5  4  0.58<br>
H2O5  O2-(H2O)  0.562  0.438  0.172  4.7  0.47<br>
H2O6  O2-(H2O)  0.53  0.35  0  3  0.17<br>
H2O7  O2-(H2O)  0.66667  0.33333  0.24  1.6  0.3<br>

# End of data for Offretite<br>