# Hypothetical cubic parent structure for WO3
# Harold T. Stokes, Branton J. Campbell, David Tanner, Dorian M. Hatch
# Brigham Young University, Provo, Utah, USA
#
# Space Group: 221 Pm-3m      Oh-1
# Space-group preferences: monoclinic axes a(b)c, monoclinic cell choice 1, orthorhombic axes abc, origin choice 2, hexagonal axes
# Lattice parameters: a=4
# W 1a (0,0,0)
# O 3d (1/2,0,0)
 
data_isodisplace-output
_audit_creation_method ISODISPLACE
_symmetry_space_group_name_H-M "P 4/m -3 2/m"
_symmetry_Int_Tables_number 221
_cell_length_a       3.76000
_cell_length_b       3.76000
_cell_length_c       3.76000
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
 
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
y,-z,-x
-y,z,-x
-y,-z,x
z,x,y
z,-x,-y
-z,x,-y
-z,-x,y
-y,-x,-z
-y,x,z
y,-x,z
y,x,-z
-x,-z,-y
-x,z,y
x,-z,y
x,z,-y
-z,-y,-x
-z,y,x
z,-y,x
z,y,-x
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
-y,-z,-x
-y,z,x
y,-z,x
y,z,-x
-z,-x,-y
-z,x,y
z,-x,y
z,x,-y
y,x,z
y,-x,-z
-y,x,-z
-y,-x,z
x,z,y
x,-z,-y
-x,z,-y
-x,-z,y
z,y,x
z,-y,-x
-z,y,-x
-z,-y,x
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W         W    0.00000   0.00000   0.00000
O         O    0.50000   0.00000   0.00000