#*********************************************************************************
#
# Crystallographic Information File for Afghanite
#
# Reference :
# Pobedimskaya, E.A., Rastsvetaeva, R.K., Terent’eva, L.E. and Sapozhnikov, A.N.
# Dokl. Akad. Nauk SSSR, 320, 882-886, (1991)
#
#
# 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_Afghanite
_chemical_name_systematic 'Afghanite'
_cell_length_a 12.761
_cell_length_b 12.761
_cell_length_c 21.416
_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 c'
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_space_group_name_Hall 'P 6c -2c'
_space_group.IT_number 186
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 0.216 -0.216 0.375 2.3 0.9
Na2 Na 0.2238 -0.2238 0.1346 3.05 0.66
Na3 Na 0.4707 0.5293 0.2482 2.59 0.85
Na4 Na 0.4907 -0.4907 0.0064 2.92 0.83
Na5 Na 0.4034 0.2017 0.6157 2.84 0.33
Na6 Na 0.34 0.17 0.89 2.48 0.1
Ca1 Ca 0.3333 0.6667 0.6226 1.47 1
Ca2 Ca 0.3333 0.6667 0.8663 2.25 1
Ca3 Ca 0 0 0.2594 0.88 1
Ca4 Ca 0 0 0.0079 1.01 1
Ca5 Ca 0.5162 0.0325 -0.0015 0.36 0.16
Ca6 Ca 0.5051 0.0101 0.7422 0.87 0.14
Si1 Si 0.2586 0.0061 0.502 0.59 0.5
Si2 Si 0.0746 0.41 0.8758 1.2 0.5
Si3 Si 0.0001 0.2572 0.2517 0.73 0.5
Si4 Si 0.077 0.4091 0.6281 0.56 0.5
Al1 Al 0.2586 0.0061 0.502 0.59 0.5
Al2 Al 0.0746 0.41 0.8758 1.2 0.5
Al3 Al 0.0001 0.2572 0.2517 0.73 0.5
Al4 Al 0.077 0.4091 0.6281 0.56 0.5
O1 O 0.3332 0.3169 0.6838 1.94 1
O2 O 0.3481 0.3434 0.8107 0.5 1
O3 O 0.1186 -0.1186 0.7533 1.89 1
O4 O 0.3286 0.3309 0.4326 1.78 1
O5 O 0.3453 0.3363 0.0586 1.79 1
O6 O 0.1184 -0.1184 0.0009 0.13 1
O7 O 0.1101 -0.1101 0.4935 4.05 1
O8 O 0.1132 -0.1132 0.2445 1.22 1
O9 O 0.449 -0.449 0.6177 1.19 1
O10 O 0.4589 -0.4589 0.8715 1.51 1
O11 O 0.212 -0.212 0.6247 1.97 1
O12 O 0.2222 -0.2222 0.8677 0.88 1
S1 S 0.3333 0.6667 0.2507 2.63 0.9
S2 S 0.3333 0.6667 0.4598 2.23 1
S3 S 0.3333 0.6667 0.0359 2.17 0.75
O13 O 0.3333 0.6667 0.9688 3.67 1
O15 O 0.6116 -0.6116 -0.0661 4.33 1
O17 O 0.561 0.281 0.719 2.24 0.27
O18 O 0.545 0.272 0.78 2.77 0.33
O19 O 0.603 0.206 0.551 2.29 0.41
O20 O 0.613 0.227 0.802 4.59 0.33
Cl Cl 0 0 0.1257 3.1 1
O21 O 0.636 0.272 0.0163 3.45 0.33
H2O14 O2-(H2O) 0.3333 0.6667 0.7474 3.31 1
H2O16 O2-(H2O) 0 0 0.3766 5.89 1
# End of data for Afghanite