#***************************************************************************
#
# Crystallographic Information File for Franzinite
#
# Ballirano, P., Bonaccorsi, E., Maras, A. and Merlino, S.
# Can. Mineral., 38, 657-668
(2000)
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker,
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
#***************************************************************************
data_FRA
_chemical_name_systematic
'Franzinite'
_chemical_formula_structural
'|Ca30.72S22O70(H2O)6| [Si30Al30O120]'
_cell_length_a 12.916
_cell_length_b 12.916
_cell_length_c 26.543
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P321'
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
Si1 Si 0.5834 0.6684 0.9018 1.25 1.0
Al1 Al 0.4190 0.3332 0.0978 1.07 1.0
Al2 Al 0.5866 0.6658 0.1963 1.50 1.0
Si2 Si 0.4158 0.3323 0.8038 0.96 1.0
Al3 Al 0.5927 0.6770 0.6028 0.95 1.0
Si3 Si 0.4162 0.3365 0.3964 1.10 1.0
Al4 Al 0.7511 0.7511 0.0000 1.42 1.0
Si4 Si 0.2472 0.2472 0.0000 1.03 1.0
Si5 Si 0.7486 0.7495 0.2976 1.03 1.0
Al5 Al 0.2540 0.2515 0.7026 1.18 1.0
Si6 Si 0.7485 0.7485 0.5000 1.11 1.0
Al6 Al 0.2544 0.2544 0.5000 0.95 1.0
O1 O 0.4462 0.2180 0.1051 5.13 1.0
O2 O 0.8750 0.7478 0.2876 2.21 1.0
O3 O 0.2425 0.1159 0.5098 1.97 1.0
O4 O 0.3220 0.0005 0.3468 2.21 1.0
O5 O 0.6710 0.0020 0.6482 1.97 1.0
O6 O 0.6590 0.6760 0.5470 1.74 1.0
O7 O 0.3530 0.3302 0.4504 1.74 1.0
O8 O 0.6690 0.6500 0.1495 3.87 1.0
O9 O 0.3480 0.3510 0.8495 4.74 1.0
O10 O 0.4501 0.2340 0.3901 1.74 1.0
O11 O 0.6660 0.6860 0.9481 5.68 1.0
O12 O 0.3270 0.3070 0.0468 6.63 1.0
O13 O 0.4420 0.5490 0.1995 2.76 1.0
O14 O 0.5410 0.0786 0.3940 2.05 1.0
O15 O 0.6560 0.6730 0.2534 2.13 1.0
O16 O 0.3440 0.3200 0.7537 4.18 1.0
O17 O 0.8880 0.7821 0.6994 2.37 1.0
O18 O 0.4275 0.2200 0.8161 2.92 1.0
O19 O 0.9157 0.4540 0.0863 5.13 1.0
O20 O 0.1200 0.2330 0.0106 5.84 1.0
S1 S 0.3730 0.6760 0.0546 5.05 1.0
S2 S 0.3430 0.7060 0.7415 6.16 1.0
S3 S 0.0250 0.0230 0.1561 6.32 1.0
S4 S 0.3333 0.6667 0.3199 2.31 1.0
S5 S 0.3333 0.6667 0.4884 1.90 1.0
H2O1 O2-(H2O) 0.0090 0.0390 0.6040 8.69 1.0
Ca1 Ca 0.6667 0.3333 0.8189 2.92 1.0
Ca2 Ca 0.0000 0.0000 0.4900 15.79 0.50
Ca3 Ca 0.0000 0.0000 0.7218 2.68 0.36
Ca31 Ca 0.0000 0.0000 0.7477 2.68 0.18
Ca32 Ca 0.0000 0.0000 0.7009 2.68 0.22
Ca4 Ca 0.0000 0.0000 0.0318 4.74 0.27
Ca41 Ca 0.0000 0.0000 0.0000 4.74 0.07
Ca5 Ca 0.6667 0.3333 0.3733 2.18 1.0
Ca6 Ca 0.6667 0.3333 0.0635 4.03 0.37
Ca61 Ca 0.6667 0.3333 0.1339 4.03 0.25
Ca1 Ca 0.5030 0.5030 0.0000 3.71 0.42
Ca11 Ca 0.4500 0.5440 0.0150 3.71 0.14
Ca2 Ca 0.7815 0.5649 0.5960 2.28 0.91
Ca3 Ca 0.4909 0.5140 0.3017 3.13 0.66
Ca4 Ca 0.5015 0.5015 0.5000 2.24 0.81
Ca5 Ca 0.8490 0.6967 0.8973 3.24 0.29
Ca51 Ca 0.8060 0.5860 0.9164 3.24 0.12
Ca52 Ca 0.8730 0.7600 0.8870 3.24 0.15
Ca53 Ca 0.8290 0.6500 0.9030 3.24 0.11
Ca6 Ca 0.8340 0.6655 0.2001 2.68 0.33
Ca61 Ca 0.7720 0.5560 0.2169 2.68 0.15
Ca62 Ca 0.8730 0.7260 0.1849 2.68 0.13
Ca63 Ca 0.7950 0.6050 0.2139 2.68 0.12
O21 O 0.6170 0.3200 0.9054 9.47 1.0
O22 O 0.3750 0.6030 0.0207 12.63 1.0
O23 O 0.4880 0.7360 0.0760 12.63 1.0
O24 O 0.4010 0.7860 0.7078 7.90 1.0
O25 O 0.7300 0.4700 0.2250 5.53 1.0
O26 O 0.7280 0.3990 0.2290 9.47 1.0
O27 O 0.0460 0.1260 0.1310 6.32 1.0
O28 O 0.1130 0.0780 0.1840 14.21 1.0
O29 O 0.0450 0.0420 0.1130 10.26 1.0
O30 O 0.3333 0.6667 0.2650 7.34 1.0
O31 O 0.3960 0.7890 0.3390 4.18 1.0
O32 O 0.3333 0.6667 0.5433 4.58 1.0
O33 O 0.3970 0.7910 0.4698 3.32 1.0
# End of data for Franzinite