data_[Hf1Ti1Cr2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1694]
_cell_length_b [5.4030]
_cell_length_c [5.5213]
_cell_angle_alpha [115.5363]
_cell_angle_beta [90.0104]
_cell_angle_gamma [118.1512]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfTiCr2O6]
_chemical_formula_sum '[Hf1 Ti1 Cr2 O6]'
_cell_volume [118.6012]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Hf  Hf0  1  0.8118  0.6095  0.4400  1.0
  Ti  Ti1  1  0.2820  0.5809  0.9269  1.0
  Cr  Cr2  1  0.0275  0.0423  0.0700  1.0
  Cr  Cr3  1  0.5186  0.0380  0.5615  1.0
  O  O4  1  0.1199  0.8151  0.2498  1.0
  O  O5  1  0.2062  0.8149  0.7631  1.0
  O  O6  1  0.4607  0.5470  0.2093  1.0
  O  O7  1  0.5547  0.5394  0.7214  1.0
  O  O8  1  0.7400  0.1726  0.2781  1.0
  O  O9  1  0.9401  0.1634  0.7646  1.0
]