#*********************************************************************************
#
# Crystallographic Information File for Brewsterite
#
# Reference :
# Schlenker, J.L., Pluth, J.J. and Smith, J.V.
# Acta Crystallogr., B33, 2907-2910, (1977)
#
#
# 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_Brewsterite
_chemical_name_systematic 'Brewsterite'

_cell_length_a 6.793
_cell_length_b 17.573
_cell_length_c 7.759
_cell_angle_alpha 90
_cell_angle_beta 94.54
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'P 1 21/m 1'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_symmetry_space_group_name_Hall '-P 2yb'
_space_group.IT_number 11

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
O3 O 0.7825 0.1211 0.5454 1.93 1
O4 O 0.45 0.1408 0.715 1.99 1
O5 O 0.085 0.092 0.7615 2.33 1
O6 O 0.2228 0.9966 0.2388 2.76 1
O7 O 0.3851 0.9921 0.7952 1.83 1
O8 O 0 0 0.5 3.19 1
O9 O 0.5718 0.25 0.4994 2.81 1
H2O1 O2-(H2O) 0.0598 0.25 0.4699 4.14 1
H2O2 O2-(H2O) 0.9286 0.1474 0.1518 5.6 1
H2O3 O2-(H2O) 0.5996 0.25 0.0241 4.39 1
H2O4 O2-(H2O) 0.0665 0.25 0.866 4.25 1
BA Ba 0.2501 0.25 0.178 1.19 0.26
SR Sr 0.2501 0.25 0.178 1.19 0.74
SI1 Si 0.3218 0.0812 0.8224 1.1 0.75
SI2 Si 0.4054 0.0566 0.2108 1.2 0.75
SI3 Si 0.5553 0.1582 0.5336 1.09 0.75
SI4 Si 0.9087 0.0528 0.641 1.01 0.75
AL1 Al 0.3218 0.0812 0.8224 1.1 0.25
AL2 Al 0.4054 0.0566 0.2108 1.2 0.25
AL3 Al 0.5553 0.1582 0.5336 1.09 0.25
AL4 Al 0.9087 0.0528 0.641 1.01 0.25
O1 O 0.3501 0.1059 0.0283 1.78 1
O2 O 0.4218 0.124 0.3607 2.32 1
# End of data for Brewsterite