#*********************************************************************************
#
# 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 and L.B. McCusker,
# 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