data_[Hf1V1Cr2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  V  1.6300  1.3500  0.7775
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1977]
_cell_length_b [5.2646]
_cell_length_c [5.5482]
_cell_angle_alpha [62.8687]
_cell_angle_beta [89.5663]
_cell_angle_gamma [61.3814]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfVCr2O6]
_chemical_formula_sum '[Hf1 V1 Cr2 O6]'
_cell_volume [114.2044]
_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  0.1851  0.6289  0.5506  1.0
  V  V1  1  0.6835  0.6262  0.0556  1.0
  Cr  Cr2  1  0.4838  0.0315  0.4555  1.0
  Cr  Cr3  1  0.9727  0.0498  0.9364  1.0
  O  O4  1  0.0888  0.1334  0.2532  1.0
  O  O5  1  0.2891  0.1404  0.7461  1.0
  O  O6  1  0.4229  0.4925  0.2719  1.0
  O  O7  1  0.5545  0.5691  0.7442  1.0
  O  O8  1  0.7788  0.8273  0.2518  1.0
  O  O9  1  0.8793  0.8240  0.7499  1.0
]