#*********************************************************************************<br>
#<br>
# Crystallographic Information File for Cancrinite <br>
#<br>
# Reference : <br>
#   Smolin, Y.I., Shepelev, Y.F., Butikova, I.K. and Kobyakov, I.B.<br>
#   Kristallografiya, 26, 63-66, (1981)<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_Cancrinite<br>
_chemical_name_systematic 'Cancrinite'<br><br>

_cell_length_a      12.635<br>
_cell_length_b      12.635<br>
_cell_length_c      5.115 <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 63'<br>
_symmetry_space_group_name_H-M   'P 63'<br>
_symmetry_space_group_name_Hall  'P 6c'<br>
_space_group.IT_number  173 <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  0.6667  0.3333  0.1354  1.86  1<br>
NA2  Na  0.1254  0.2521  0.2943  1.21  1<br>
SI1  Si  0.33  0.4115  0.75  0.32  1<br>
AL1  Al  0.0772  0.4121  0.75  0.27  1<br>
O1  O  0.2019  0.4035  0.6586  0.56  1<br>
O2  O  0.1157  0.5619  0.7248  0.74  1<br>
O3  O  0.0329  0.3526  0.0588  0.69  1<br>
O4  O  0.3161  0.3582  0.0486  0.72  1<br>
C1  C  0  0  0.173  3.27  0.595<br>
O5  O  0.1179  0.0603  0.173  1.57  0.6<br>
H2O1  O2-(H2O)  0.378  0.701  0.179  5.28  0.333<br>

# End of data for Cancrinite<br>