#*********************************************************************************
#
# Crystallographic Information File for Cancrinite 
#
# Reference : 
#   Smolin, Y.I., Shepelev, Y.F., Butikova, I.K. and Kobyakov, I.B.
#   Kristallografiya, 26, 63-66, (1981)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker,
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
#**********************************************************************************


data_Cancrinite
_chemical_name_systematic 'Cancrinite'

_cell_length_a      12.635
_cell_length_b      12.635
_cell_length_c      5.115 
_cell_angle_alpha   90 
_cell_angle_beta    90 
_cell_angle_gamma   120
_cell_formula_units_Z   1

_space_group.name_H-M_ref   'P 63'
_symmetry_space_group_name_H-M   'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_space_group.IT_number  173 

 
 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
NA1  Na  0.6667  0.3333  0.1354  1.86  1
NA2  Na  0.1254  0.2521  0.2943  1.21  1
SI1  Si  0.33  0.4115  0.75  0.32  1
AL1  Al  0.0772  0.4121  0.75  0.27  1
O1  O  0.2019  0.4035  0.6586  0.56  1
O2  O  0.1157  0.5619  0.7248  0.74  1
O3  O  0.0329  0.3526  0.0588  0.69  1
O4  O  0.3161  0.3582  0.0486  0.72  1
C1  C  0  0  0.173  3.27  0.595
O5  O  0.1179  0.0603  0.173  1.57  0.6
H2O1  O2-(H2O)  0.378  0.701  0.179  5.28  0.333

# End of data for Cancrinite