#*********************************************************************************
#
# Crystallographic Information File for AlPO - H2
#
# Reference :
# Higgins, J.B.
# private communication, , , (0)
#
#
# 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_AlPO_-_H2
_chemical_name_systematic 'AlPO - H2'
_cell_length_a 9.486
_cell_length_b 9.914
_cell_length_c 8.126
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 121.49
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'P 1 1 21'
_symmetry_space_group_name_H-M 'P 1 1 21'
_symmetry_space_group_name_Hall 'P 2c'
_space_group.IT_number 4
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
AL1 Al 0 0.215 0.139 1.263 1
AL2 Al 0.347 0.303 0.664 1.263 1
AL3 Al 0.348 0.037 0.134 1.263 1
P1 P 0.007 0.094 0.526 1.263 1
P2 P 0.366 0.349 0.064 1.263 1
P3 P 0.373 0.038 0.537 1.263 1
O1 O 0.014 0.067 0.013 2.052 1
O2 O 0 0.116 0.337 2.052 1
O3 O 0.229 0.347 0.165 2.052 1
O4 O 0.419 0.234 0.112 2.052 1
O5 O 0.352 0.333 0.876 2.052 1
O6 O 0.512 0.523 0.067 2.052 1
O7 O 0.16 0.254 0.576 2.052 1
O8 O -0.229 0.112 0.111 2.052 1
O9 O 0.406 0.166 0.661 2.052 1
O10 O 0.362 0.035 0.348 2.052 1
O11 O 0.525 0.038 0.605 2.052 1
O12 O -0.138 0.097 0.608 2.052 1
H2O1 O2-(H2O) 0.016 0.277 -0.097 1.815 1
H2O2 O2-(H2O) -0.045 0.384 0.196 1.815 1
H2O3 O2-(H2O) 0.262 0.615 0.365 2.607 1
H2O4 O2-(H2O) 0.752 0.408 0.265 2.607 1
# End of data for AlPO_-_H2