#*********************************************************************************
#
# Crystallographic Information File for Wenkite
#
# Reference :
# Merlino, S.
# Acta Crystallogr., B30, 1262-1266, (1974)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
#**********************************************************************************
data_Wenkite
_chemical_name_systematic 'Wenkite'

_cell_length_a 13.511
_cell_length_b 13.511
_cell_length_c 7.462
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'P -6 2 m'
_symmetry_space_group_name_H-M 'P -6 2 m'
_symmetry_space_group_name_Hall 'P -6 -2'
_space_group.IT_number 189

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
NA Na 0.4988 0.2743 0 2.42 0.083
K1 K 0 0 0.5 2.04 0.125
K2 K 0.3932 0 0.5 1.78 0.125
CA Ca 0.4988 0.2743 0 2.42 0.917
BA1 Ba 0 0 0.5 2.04 0.875
BA2 Ba 0.3932 0 0.5 1.78 0.875
S S 0.52 0.52 0 1.3 1
SI1 Si 0.2666 0.1336 0.2178 0.8 0.6
SI2 Si 0.438 0.3008 0.5 0.4 0.56
SI3 Si 0.66667 0.33333 0.397 0.4 0.11
AL1 Al 0.2666 0.1336 0.2178 0.8 0.4
AL2 Al 0.438 0.3008 0.5 0.4 0.44
AL3 Al 0.66667 0.33333 0.397 0.4 0.39
O1 O 0.296 0.145 0 0.2 1
O2 O 0.392 0.215 0.317 1.4 1
O3 O 0.216 0 0.294 0.8 1
O4 O 0.17 0.17 0.275 1 1
O5 O 0.399 0.399 0.5 2.2 1
O6 O 0.58 0.378 0.5 1.3 1
O7 O 0.66667 0.33333 0.17 3 0.5
OH7 O1-(OH) 0.66667 0.33333 0.17 3 0.5
OH8 O1-(OH) 0.421 0.402 -0.049 0.9 0.25
OH9 O1-(OH) 0.492 0.606 0.074 2.6 0.25
OH10 O1-(OH) 0.599 0.553 -0.158 1.6 0.25
OH11 O1-(OH) 0.591 0.499 0.154 2.9 0.25
# End of data for Wenkite