#*********************************************************************************
#
# Crystallographic Information File for EMC-2, calcined
#
# Reference :
# Baerlocher, Ch., McCusker, L.B. and Chiappetta, R.
# Microporous Materials, 2, 269-280, (1994)
#
#
# 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_EMC-2_calcined
_chemical_name_systematic 'EMC-2, calcined'

_cell_length_a 17.3864
_cell_length_b 17.3864
_cell_length_c 28.3459
_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/m m c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_space_group_name_Hall '-P 6c 2c'
_space_group.IT_number 194

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
Na2 Na 0.589 0.177 0.047 2.527 0.25
Na3 Na 0.66667 0.33333 0.627 2.527 0.325
Na4 Na 0.3571 0.179 0.388 2.527 0.333
Si1 Si 0.3734 0.0962 0.0167 0.869 0.792
Si2 Si 0.4275 0.034 0.1069 0.869 0.792
Si3 Si 0.4874 0.1546 -0.073 0.869 0.792
Si4 Si 0.4867 0.1521 0.1961 0.869 0.792
Al1 Al 0.3734 0.0962 0.0167 0.869 0.208
Al2 Al 0.4275 0.034 0.1069 0.869 0.208
Al3 Al 0.4874 0.1546 -0.073 0.869 0.208
Al4 Al 0.4867 0.1521 0.1961 0.869 0.208
O1 O 0.457 0.13 -0.0187 1.5 1
O2 O 0.292 0 0 1.5 1
O3 O 0.34 0.17 0.018 1.5 1
O4 O 0.403 0.093 0.0713 1.5 1
O5 O 0.425 0.069 0.1601 1.5 1
O6 O 0.356 -0.072 0.1103 1.5 1
O7 O 0.528 0.056 0.094 1.5 1
O8 O 0.478 0.239 -0.092 1.5 1
O9 O 0.594 0.188 -0.074 1.5 1
O10 O 0.472 0.236 0.181 1.5 1
O11 O 0.591 0.1818 0.187 1.5 1
O12 O 0.453 0.117 0.25 1.5 1
H2O1 O2-(H2O) 0.709 0.291 0.08 2.527 0.5
# End of data for EMC-2_calcined