#*********************************************************************************<br>
#<br>
# Crystallographic Information File for Thomsonite <br>
#<br>
# Reference : <br>
#   Pluth, J.J., Smith, J.V. and Kvick, &Aring;.<br>
#   Zeolites, 5, 74-80, (1985)<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_Thomsonite<br>
_chemical_name_systematic 'Thomsonite'<br><br>

_cell_length_a      13.088<br>
_cell_length_b      13.052<br>
_cell_length_c      13.229 <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   'P n c n'<br>
_symmetry_space_group_name_H-M   'P n c n'<br>
_symmetry_space_group_name_Hall  '-P 2ab 2n'<br>
_space_group.IT_number  52 <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>
NA1  Na  0.0582  0.5036  0.36141  1.22  0.5<br>
CA1  Ca  0.0582  0.5036  0.36141  1.22  0.5<br>
CA2  Ca  0.49939  0.47837  0.49952  1.34  0.9<br>
SR2  Sr  0.49939  0.47837  0.49952  1.34  0.1<br>
SI1  Si  0.25  0.25  0.6885  0.51  1<br>
SI2  Si  0.11291  0.69558  0.50065  0.51  1<br>
SI3  Si  0.3082  0.38501  0.37805  0.49  1<br>
AL1  Al  0.25  0.75  0.69049  0.48  1<br>
AL2  Al  0.11939  0.30543  0.49655  0.5  1<br>
AL3  Al  0.30947  0.62405  0.38045  0.51  1<br>
O1  O  0.16863  0.31051  0.61839  0.97  1<br>
O2  O  0.15818  0.69179  0.61444  0.95  1<br>
O3  O  0.31248  0.33136  0.75655  0.97  1<br>
O4  O  0.31152  0.65725  0.76318  0.98  1<br>
O5  O  0.00216  0.63793  0.50143  0.74  1<br>
O6  O  0.1838  0.6298  0.42414  1.02  1<br>
O7  O  0.19038  0.38476  0.41668  1  1<br>
O8  O  0.10438  0.81313  0.46106  0.94  1<br>
O9  O  0.11829  0.18031  0.45256  1.03  1<br>
O10  O  0.35586  0.49928  0.38346  0.72  1<br>
O20  O  0.12597  0.50192  0.18859  2.09  1<br>
O21  O  0.39173  0.4976  0.63937  2.19  1<br>
O22  O  0  0.64972  0.75  2.37  1<br>
O23  O  0  0.34436  0.75  2.19  1<br>
H1  H  0.15914  0.43727  0.66171  2.71  1<br>
H2  H  0.15747  0.55922  0.66161  2.95  1<br>
H3  H  0.37012  0.438  0.67748  3.1  1<br>
H4  H  0.37158  0.55535  0.68126  3.1  1<br>
H5  H  0.04695  0.69037  0.71194  3.65  1<br>
H6  H  0.05008  0.30291  0.71828  4.19  1<br>

# End of data for Thomsonite<br>