#*********************************************************************************<br>
#<br>
# Crystallographic Information File for Pahasapaite <br>
#<br>
# Reference : <br>
#   Rouse, R.C., Peacor, D.R. and Merlino, S.<br>
#   Am. Mineral., 74, 1195-1202, (1989)<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_Pahasapaite<br>
_chemical_name_systematic 'Pahasapaite'<br><br>

_cell_length_a      13.781<br>
_cell_length_b      13.781<br>
_cell_length_c      13.781 <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 2 3'<br>
_symmetry_space_group_name_H-M   'I 2 3'<br>
_symmetry_space_group_name_Hall  'I 2 2 3'<br>
_space_group.IT_number  197 <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>
LI  Li  0.3013  0.3013  0.3013  1.89  1<br>
LI  Li  0.3013  0.3013  0.3013  1.89  1<br>
NA  Na  0.3615  0.0357  0.0301  3.66  0.008<br>
K1  K  0.3615  0.0357  0.0301  3.66  0.05<br>
CA  Ca  0.3615  0.0357  0.0301  3.66  0.229<br>
BE  Be  0.4207  0.121  0.2675  0.76  1<br>
P1  P  0.2771  0.124  0.4224  0.71  1<br>
O1  O  0.2246  0.2178  0.3914  0.95  1<br>
O2  O  0.3781  0.1245  0.3766  1.16  1<br>
O3  O  0.3791  0.0329  0.2041  1.18  1<br>
O4  O  0.216  0.0383  0.3889  1.16  1<br>
H2O1  O2-(H2O)  0.3851  0.3851  0.3851  3.08  1<br>
H2O2  O2-(H2O)  0.4768  0  0  1.68  0.5<br>
H2O3  O2-(H2O)  0.2171  0.1095  0.0714  4  0.5<br>
H2O4  O2-(H2O)  0.2459  0.0765  0.0504  6.58  0.5<br>

# End of data for Pahasapaite<br>