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#*********************************************************************************
#
# Crystallographic Information File for Barrerite
#
# Reference :
#
# , , , ()
#
#
# 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_Barrerite
_chemical_name_systematic 'Barrerite'

_cell_length_a 13.643
_cell_length_b 18.2
_cell_length_c 17.842
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'A m m a'
_symmetry_space_group_name_H-M 'A m m a'
_symmetry_space_group_name_Hall '-A 2a 2a'
_space_group.IT_number 63

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 0.25 0 0.0417 10.05 0.521
NA11 Na 0.25 0 0.4558 3.82 0.442
NA2 Na 0.0482 0.0624 0.0446 12.98 0.101
NA21 Na 0.0369 0.0634 0.4792 18.26 0.181
NA3 Na 0.1611 0 0.2386 15.68 0.181
K1 K 0.25 0 0.0417 10.05 0.102
K11 K 0.25 0 0.4558 3.82 0.086
K2 K 0.0482 0.0624 0.0446 12.98 0.02
K21 K 0.0369 0.0634 0.4792 18.26 0.035
K3 K 0.1611 0 0.2386 15.68 0.035
MG1 Mg 0.25 0 0.0417 10.05 0.001
MG11 Mg 0.25 0 0.4558 3.82 0.001
MG21 Mg 0.0369 0.0634 0.4792 18.26 0.001
MG3 Mg 0.1611 0 0.2386 15.68 0.001
CA1 Ca 0.25 0 0.0417 10.05 0.08
CA11 Ca 0.25 0 0.4558 3.82 0.068
CA2 Ca 0.0482 0.0624 0.0446 12.98 0.016
CA21 Ca 0.0369 0.0634 0.4792 18.26 0.028
CA3 Ca 0.1611 0 0.2386 15.68 0.028
SI1 Si 0.1356 0.3037 0.1245 1.19 0.772
SI2 Si 0.1363 0.3122 0.3724 1.21 0.772
SI3 Si 0.0512 0.411 0.2433 1.21 0.772
SI4 Si 0.1386 0.1846 0.2541 1.05 0.772
SI5 Si 0 0.2399 0 1.4 0.772
AL1 Al 0.1356 0.3037 0.1245 1.19 0.228
AL2 Al 0.1363 0.3122 0.3724 1.21 0.228
AL3 Al 0.0512 0.411 0.2433 1.21 0.228
AL4 Al 0.1386 0.1846 0.2541 1.05 0.228
AL5 Al 0 0.2399 0 1.4 0.228
O1 O 0.0699 0.2937 0.0495 2.86 1
O11 O 0.0664 0.3136 0.4475 2.73 1
O3 O 0.1195 0.2338 0.1806 2.95 1
O31 O 0.1247 0.2331 0.3299 2.32 1
O4 O 0.1062 0.3806 0.1677 3.13 1
O41 O 0.106 0.381 0.3188 3.01 1
O7 O 0.25 0.3104 0.0971 2.76 1
O71 O 0.25 0.3219 0.4007 2.21 1
O8 O 0.0656 0.1142 0.255 2.54 1
O9 O 0.0546 0.5 0.2435 2.79 1
O10 O 0.25 0.1508 0.254 2.13 1
H2O1 O2-(H2O) 0.1911 0.116 0.0519 10.3 0.49
H2O11 O2-(H2O) 0.0894 0.0824 0.4356 8.1 0.41
H2O2 O2-(H2O) 0.25 0.1259 0.0557 2.3 0.32
H2O21 O2-(H2O) 0.25 0.1313 0.4421 9.3 0.91
H2O3 O2-(H2O) 0.175 0 0.1764 7.4 0.38
H2O31 O2-(H2O) 0.2177 0 0.3221 6 0.46
H2O4 O2-(H2O) 0.0915 0 0.1217 13.7 0.5
H2O41 O2-(H2O) 0.1479 0 0.3869 14.2 0.5
H2O5 O2-(H2O) 0.2174 0.5 0.0917 2.9 0.2
H2O51 O2-(H2O) 0.1966 0.5 0.4154 8 0.42
H2O6 O2-(H2O) 0.1251 0.5 0.0607 8.1 0.83
H2O61 O2-(H2O) 0.0814 0.5 0.4349 11.4 0.5
H2O8 O2-(H2O) 0.25 0.5 0.1615 19.9 0.5
H2O81 O2-(H2O) 0.25 0.5 0.3615 1.2 0.5
# End of data for Barrerite