#*********************************************************************************
#
# Crystallographic Information File for Phillipsite
#
# Reference :
# Rinaldi, R., Pluth, J.J. and Smith, J.V.
# Acta Crystallogr., B30, 2426-2433, (1974)
#
#
# 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_Phillipsite
_chemical_name_systematic 'Phillipsite'

_cell_length_a 9.865
_cell_length_b 14.3
_cell_length_c 8.668
_cell_angle_alpha 90
_cell_angle_beta 124.2
_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
K1 K 0.848 0.25 0.2076 2.4 1
CA Ca 0.608 0.6262 0.4401 2.14 0.412
SI1 Si 0.7362 0.0248 0.2805 1.08 0.669
SI2 Si 0.4206 0.1409 0.0019 1.06 0.669
SI3 Si 0.0604 0.0078 0.2844 1.11 0.669
SI4 Si 0.1204 0.1396 0.0421 1.14 0.669
AL1 Al 0.7362 0.0248 0.2805 1.08 0.331
AL2 Al 0.4206 0.1409 0.0019 1.06 0.331
AL3 Al 0.0604 0.0078 0.2844 1.11 0.331
AL4 Al 0.1204 0.1396 0.0421 1.14 0.331
O1 O 0.1335 0.0976 0.2289 2.04 1
O2 O 0.6445 0.5766 0.1878 1.94 1
O3 O 0.61 0.113 0.1728 1.89 1
O4 O 0.0254 0.9154 0.1494 1.85 1
O5 O 0.8957 0.044 0.2713 2.06 1
O6 O 0.3022 0.3738 0.0783 2.32 1
O7 O 0.7872 0.4795 0.4982 1.9 1
O8 O 0.5814 0.75 0.0616 1.94 1
O9 O 0.0665 0.25 0.0196 2.12 1
H2O1 O2-(H2O) 0.7551 0.75 0.4733 7.8 1
H2O2 O2-(H2O) 0.1552 0.75 0.4382 7.3 1
H2O3 O2-(H2O) 0.3208 0.8525 0.174 8.8 1
H2O4 O2-(H2O) 0.5085 0.25 0.4384 18.7 1
H2O5 O2-(H2O) 0.5 0.5 0.5 16.6 1
# End of data for Phillipsite