# alpha-AgI, superionic
# Ag is in 3 different statistical positions marked by H(6b), A(12d), X(24h)
# lattice constant is chosen from I-I distance in beta-Ag (4.586)
# x,y(Ag3) is chosen ideal 3/8
data_nolabel
_chemical_formula_sum     'AgI'
_cell_length_a     4.600
_cell_length_b     4.600
_cell_length_c     4.600
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_symmetry_space_group_name_H-M  'Im-3m'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Wyckoff_symbol
 I    I     0     0     0   2a
 H    Ag1   .5    .5    0   6b
 A    Ag2   .5    .25   0   12d
 X    Ag3   .375  .375  0   24h
