#*********************************************************************************
#
# Crystallographic Information File for Merlinoite
#
# Reference :
# Galli, E., Gottardi, G. and Pongiluppi, D.
# N. Jb. Miner. Mh., , 1-9, (1979)
#
#
# 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_Merlinoite
_chemical_name_systematic 'Merlinoite'

_cell_length_a 14.116
_cell_length_b 14.229
_cell_length_c 9.946
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'I m m m'
_symmetry_space_group_name_H-M 'I m m m'
_symmetry_space_group_name_Hall '-I 2 2'
_space_group.IT_number 71

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
NA3 Na 0.5 0.5 0.275 12 0.054
NA4 Na 0.39 0.363 0 12 0.022
NA5 Na 0.333 0.38 0 12 0.036
K1 K 0.156 0.5 0 3.8 0.419
K2 K 0.5 0.192 0 3.8 0.419
K3 K 0.5 0.5 0.275 12 0.09
K4 K 0.39 0.363 0 12 0.136
K5 K 0.333 0.38 0 12 0.06
CA3 Ca 0.5 0.5 0.275 12 0.147
CA4 Ca 0.39 0.363 0 12 0.059
CA5 Ca 0.333 0.38 0 12 0.098
BA1 Ba 0.156 0.5 0 3.8 0.041
BA2 Ba 0.5 0.192 0 3.8 0.041
BA3 Ba 0.5 0.5 0.275 12 0.009
BA4 Ba 0.39 0.363 0 12 0.004
BA5 Ba 0.333 0.38 0 12 0.006
SI1 Si 0.1097 0.2473 0.1563 1 0.71
SI2 Si 0.2816 0.1102 0.1596 1 0.71
AL1 Al 0.1097 0.2473 0.1563 1 0.29
AL2 Al 0.2816 0.1102 0.1596 1 0.29
O1 O 0.1235 0.283 0 1.8 1
O2 O 0.3089 0.1177 0 1.5 1
O3 O 0 0.2155 0.1839 1.8 1
O4 O 0.2767 0 0.2096 1.9 1
O5 O 0.1765 0.1568 0.1924 2.3 1
O6 O 0.3661 0.1638 0.2454 2.6 1
H2O1 O2-(H2O) 0.5 0 0 6.8 1
H2O2 O2-(H2O) 0 0.5 0.158 4.9 1
H2O3 O2-(H2O) 0.385 0.5 0.159 9.8 0.6
H2O4 O2-(H2O) 0.5 0.5 0 3.7 0.2
H2O5 O2-(H2O) 0.459 0.274 0 5.8 0.2
H2O6 O2-(H2O) 0.251 0.464 0 3.6 0.21
H2O7 O2-(H2O) 0.446 0.42 0.062 11.2 0.2
H2O8 O2-(H2O) 0.443 0.5 0.5 12 0.44
# End of data for Merlinoite