data_[Er3Hf6Ti3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1953]
_cell_length_b [3.1953]
_cell_length_c [30.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ErHf2Ti]
_chemical_formula_sum '[Er3 Hf6 Ti3]'
_cell_volume [272.8231]
_cell_formula_units_Z [3]
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
[
  Er  Er0  3  0.0000  0.0000  0.5000  1
  Hf  Hf1  3  0.0000  0.0000  0.7431  1
  Hf  Hf2  3  0.0000  0.0000  0.9235  1
  Ti  Ti3  3  0.0000  0.0000  0.3334  1
]