#*********************************************************************************
#
# 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, L.B. McCusker and D.H. Brouwer
# 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