#*********************************************************************************
#
# Crystallographic Information File for RUB-58, calcined
#
# Reference :
# Marler, B., Baerlocher, C., McCusker, L.B. and Gies, H.
# Cryst. Growth Des., 23, 2770-2781, (2023)
#
#
# 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_RUB-58_calcined
_chemical_name_systematic 'RUB-58, calcined'
_cell_length_a 14.1703
_cell_length_b 20.0537
_cell_length_c 8.3572
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'P n a 21'
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_space_group_name_Hall 'P 2c -2n'
_space_group.IT_number 33
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 0.9824 0.76825 0.4495 0.16 0.91
Si11 Si 0.527 0.2728 0.5748 0.16 0.91
Si2 Si 0.9744 0.6199 0.5695 0.16 0.91
Si21 Si 0.5331 0.12886 0.4378 0.16 0.91
Si3 Si 0.1661 0.5792 0.4381 0.16 0.91
Si32 Si 0.3488 0.077 0.5731 0.16 0.91
Si31 Si 0.788 0.56105 0.0688 0.16 0.91
Si33 Si 0.7113 0.05984 0.9466 0.16 0.91
Si4 Si 0.1662 0.82551 0.5787 0.16 0.91
Si42 Si 0.338 0.32477 0.4493 0.16 0.91
Si41 Si 0.776 0.80398 0.9535 0.16 0.91
Si43 Si 0.7148 0.30408 0.0826 0.16 0.91
O1 O 0.5493 0.2632 0.7635 0.32 0.91
O2 O 0.9444 0.6105 0.7539 0.32 0.91
O3 O 0.3775 0.0737 0.7599 0.32 0.91
O31 O 0.7344 0.0537 0.7577 0.32 0.91
O4 O 0.7679 0.8249 0.7674 0.32 0.91
O41 O 0.1348 0.8166 0.7629 0.32 0.91
O5 O 0.9949 0.6952 0.522 0.32 0.91
O51 O 0.5107 0.2046 0.48 0.32 0.91
O6 O 0.0732 0.5842 0.5465 0.32 0.91
O62 O 0.4444 0.083 0.4743 0.32 0.91
O61 O 0.8884 0.597 0.0502 0.32 0.91
O63 O 0.6098 0.0951 0.9586 0.32 0.91
O7 O 0.2173 0.5111 0.487 0.32 0.91
O71 O 0.286 0.0147 0.517 0.32 0.91
O8 O 0.2388 0.6389 0.4716 0.32 0.91
O82 O 0.2801 0.1398 0.5522 0.32 0.91
O81 O 0.7044 0.6035 0.989 0.32 0.91
O83 O 0.7902 0.1032 0.037 0.32 0.91
O9 O 0.2367 0.7658 0.536 0.32 0.91
O91 O 0.2655 0.2678 0.5023 0.32 0.91
O10 O 0.0776 0.8108 0.466 0.32 0.91
O12 O 0.43 0.3128 0.555 0.32 0.91
O11 O 0.8824 0.813 0.015 0.32 0.91
O13 O 0.6048 0.3018 1.0411 0.32 0.91
Si201 Si 0.9824 0.76825 0.9495 0.16 0.09
Si211 Si 0.527 0.2728 1.0748 0.16 0.09
Si202 Si 0.9744 0.6199 1.0695 0.16 0.09
Si221 Si 0.5331 0.12886 0.9378 0.16 0.09
Si23 Si 0.1661 0.5792 0.9381 0.16 0.09
Si232 Si 0.3488 0.077 1.0731 0.16 0.09
Si231 Si 0.788 0.56105 0.5688 0.16 0.09
Si233 Si 0.7113 0.05984 1.4466 0.16 0.09
Si24 Si 0.1662 0.82551 1.0787 0.16 0.09
Si242 Si 0.338 0.32477 0.9493 0.16 0.09
Si241 Si 0.776 0.80398 1.4535 0.16 0.09
Si243 Si 0.7148 0.30408 0.5826 0.16 0.09
O21 O 0.5493 0.2632 1.2635 0.32 0.09
O22 O 0.9444 0.6105 1.2539 0.32 0.09
O23 O 0.3775 0.0737 1.2599 0.32 0.09
O231 O 0.7344 0.0537 1.2577 0.32 0.09
O24 O 0.7679 0.8249 1.2674 0.32 0.09
O241 O 0.1348 0.8166 1.2629 0.32 0.09
O25 O 0.9949 0.6952 1.022 0.32 0.09
O251 O 0.5107 0.2046 0.98 0.32 0.09
O26 O 0.0732 0.5842 1.0465 0.32 0.09
O262 O 0.4444 0.083 0.9743 0.32 0.09
O261 O 0.8884 0.597 0.5502 0.32 0.09
O263 O 0.6098 0.0951 1.4586 0.32 0.09
O27 O 0.2173 0.5111 0.987 0.32 0.09
O271 O 0.286 0.0147 1.017 0.32 0.09
O28 O 0.2388 0.6389 0.9716 0.32 0.09
O282 O 0.2801 0.1398 1.0522 0.32 0.09
O281 O 0.7044 0.6035 1.489 0.32 0.09
O283 O 0.7902 0.1032 0.537 0.32 0.09
O29 O 0.2367 0.7658 1.036 0.32 0.09
O291 O 0.2655 0.2678 1.0023 0.32 0.09
O210 O 0.0776 0.8108 0.966 0.32 0.09
O212 O 0.43 0.3128 1.055 0.32 0.09
O211 O 0.8824 0.813 0.515 0.32 0.09
O213 O 0.6048 0.3018 1.5411 0.32 0.09
# End of data for RUB-58_calcined