#*********************************************************************************
#
# Crystallographic Information File for Pahasapaite
#
# Reference :
# Rouse, R.C., Peacor, D.R. and Merlino, S.
# Am. Mineral., 74, 1195-1202, (1989)
#
#
# 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_Pahasapaite
_chemical_name_systematic 'Pahasapaite'

_cell_length_a 13.781
_cell_length_b 13.781
_cell_length_c 13.781
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1

_space_group.name_H-M_ref 'I 2 3'
_symmetry_space_group_name_H-M 'I 2 3'
_symmetry_space_group_name_Hall 'I 2 2 3'
_space_group.IT_number 197

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
LI Li 0.3013 0.3013 0.3013 1.89 1
LI Li 0.3013 0.3013 0.3013 1.89 1
NA Na 0.3615 0.0357 0.0301 3.66 0.008
K1 K 0.3615 0.0357 0.0301 3.66 0.05
CA Ca 0.3615 0.0357 0.0301 3.66 0.229
BE Be 0.4207 0.121 0.2675 0.76 1
P1 P 0.2771 0.124 0.4224 0.71 1
O1 O 0.2246 0.2178 0.3914 0.95 1
O2 O 0.3781 0.1245 0.3766 1.16 1
O3 O 0.3791 0.0329 0.2041 1.18 1
O4 O 0.216 0.0383 0.3889 1.16 1
H2O1 O2-(H2O) 0.3851 0.3851 0.3851 3.08 1
H2O2 O2-(H2O) 0.4768 0 0 1.68 0.5
H2O3 O2-(H2O) 0.2171 0.1095 0.0714 4 0.5
H2O4 O2-(H2O) 0.2459 0.0765 0.0504 6.58 0.5
# End of data for Pahasapaite