#*********************************************************************************
#
# Crystallographic Information File for CIT-7, calcined
#
# Reference :
# Schmidt, J.E., Xie, D., Rea, T. and Davis, M.E.
# Chem. Sci., 6, 1728-1734, (2015)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
#**********************************************************************************
data_CIT-7_calcined
_chemical_name_systematic 'CIT-7, calcined'

_cell_length_a 13.0187
_cell_length_b 11.2063
_cell_length_c 9.3758
_cell_angle_alpha 92.82
_cell_angle_beta 107.2
_cell_angle_gamma 103.26
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'P -1'
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_space_group.IT_number 2

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
O1 O 0.2236 0.5059 0.0497 1.07 1
O2 O 0.3564 0.4201 0.2714 1.07 1
O3 O 0.324 0.6411 0.3146 1.07 1
O4 O 0.1662 0.4463 0.286 1.07 1
O5 O 0.3703 0.6646 0.9715 1.07 1
O6 O 0.1691 0.5937 0.7893 1.07 1
O7 O 0.2986 0.4377 0.8372 1.07 1
O8 O 0.3411 0.2514 0.7003 1.07 1
O9 O 0.4275 0.4816 0.665 1.07 1
O10 O 0.2112 0.3738 0.5487 1.07 1
O11 O 0.1312 0.5669 0.4991 1.07 1
O12 O 1.0012 0.3462 0.3897 1.07 1
O13 O 0.3314 0.0139 0.6712 1.07 1
O14 O 0.5093 0.1725 0.6611 1.07 1
O15 O 0.4571 0.1536 0.9168 1.07 1
O16 O 0.4093 0.8471 0.8129 1.07 1
O17 O 0.2014 0.7903 0.6425 1.07 1
O18 O 0.3636 0.8314 0.5162 1.07 1
O19 O 0.4693 0.3106 0.1474 1.07 1
O20 O 0.4992 0.3135 0.4408 1.07 1
Si1 Si 0.268 0.5033 0.2286 0.8 1
Si2 Si 0.2646 0.5496 0.9108 0.8 1
Si3 Si 0.321 0.3874 0.6886 0.8 1
Si4 Si 0.1261 0.4313 0.4305 0.8 1
Si5 Si 0.4105 0.1493 0.7367 0.8 1
Si6 Si 0.3255 0.8692 0.6586 0.8 1
Si7 Si 0.1261 0.6529 0.6366 0.8 1
Si8 Si 0.4754 0.3911 0.2987 0.8 1
Si9 Si 0.4638 0.762 0.9296 0.8 1
Si10 Si 0.4203 0.7469 0.4335 0.8 1
# End of data for CIT-7_calcined