data_Hf_P-43m-pre-elim
_audit_creation_method         'generated by CrystalMaker 9.1.1'
_cell_length_a                  20.8621(0)
_cell_length_b                  20.8621(0)
_cell_length_c                  20.8621(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P -4 3 m'
_symmetry_Int_Tables_number         215
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+z,+x,+y'
'+y,+z,+x'
'-y,+x,-z'
'-x,+z,-y'
'-z,+y,-x'
'+x,-y,-z'
'+z,-x,-y'
'+y,-z,-x'
'-y,-x,+z'
'-x,-z,+y'
'-z,-y,+x'
'-x,+y,-z'
'-z,+x,-y'
'-y,+z,-x'
'+y,+x,+z'
'+x,+z,+y'
'+z,+y,+x'
'-x,-y,+z'
'-z,-x,+y'
'-y,-z,+x'
'+y,-x,-z'
'+x,-z,-y'
'+z,-y,-x'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C1    C  1.0000     -0.3482   -0.0040   -0.1518
 C2    C  1.0000      0.2027   -0.2975    0.0062
 C3    C  1.0000     -0.2325   -0.0064   -0.1854
 C4    C  1.0000      0.2676   -0.0068    0.3148
 C5    C  1.0000      0.1512    0.4935   -0.1512
 H1    H  1.0000      0.3652   -0.2803    0.0068
 H2    H  1.0000      0.1350   -0.2199    0.0062
 H3    H  1.0000      0.0940    0.0940    0.4063
 H4    H  1.0000      0.1884    0.4881   -0.1884
 Hf1   Hf 1.0000     -0.3808    0.0000    0.0000
 Hf2   Hf 1.0000      0.1195    0.0000   -0.5000
 O1    O  1.0000      0.0494    0.0494   -0.4507
 O2    O  1.0000      0.0674   -0.0674   -0.4330
 O3    O  1.0000      0.1704   -0.0023    0.4063
 O4    O  1.0000     -0.3297   -0.0025   -0.0937
 O5    O  1.0000     -0.0941    0.1711    0.4966


