#*********************************************************************************
#
# Crystallographic Information File for Oxonitridophosphate-2
#
# Reference :
# Sedlmaier, S.J., Döblinger, M., Oeckler, O., Weber, J., Schmedt auf der Günne, J. and Schnick, W.
# J. Am. Chem. Soc., 133, 12069-12078, (2011)
#
#
# 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_Oxonitridophosphate-2
_chemical_name_systematic 'Oxonitridophosphate-2'
_cell_length_a 26.8541
_cell_length_b 26.8541
_cell_length_c 26.8541
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'F m -3 c'
_symmetry_space_group_name_H-M 'F m -3 c'
_symmetry_space_group_name_Hall '-F 4c 2 3'
_space_group.IT_number 226
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
Ba1 Ba 0.10548 0.25 0.25 2.28 1
Ba2 Ba 0 0.14017 0.13339 3.05 1
Ba3 Ba 0 0 0 1.55 1
P1 P 0.62375 0.61824 0.69618 0.58 1
P2 P 0.25 0.94411 0.94411 1.81 1
Cl1 Cl 0.06886 0.06886 0.06886 1.14 1
Cl2 Cl 0.29686 0 0.75929 1.14 0.378
N1 N 0 0.93313 0.73366 2.56 0.854
O1 O 0 0.93313 0.73366 2.56 0.146
N2 N 0.33335 0.32914 0.40254 2.56 0.854
O2 O 0.33335 0.32914 0.40254 2.56 0.146
N3 N 0.25 0.85913 0.85913 2.56 0.854
O3 O 0.25 0.85913 0.85913 2.56 0.146
N4 N 0.58401 0.57118 0.69843 2.56 0.854
O4 O 0.58401 0.57118 0.69843 2.56 0.146
# End of data for Oxonitridophosphate-2