#*********************************************************************************
#
# Crystallographic Information File for Offretite 
#
# Reference :
#   Gard, J.A. and Tait, J.M.
#   Acta Crystallogr., B28, 825-834, (1972)
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, D.H. Brouwer and B. Marler
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
#*****************************************************************************************

data_Offretite
_chemical_name_systematic 'Offretite'

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


_space_group.name_H-M_ref   'P -6 m 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_symmetry_space_group_name_Hall  'P -6 2'
_space_group.IT_number  187 

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

# End of data for Offretite