data_[Lu3Hf1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Hf  1.3000  1.5500  0.8500
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4191]
_cell_length_b [5.3319]
_cell_length_c [5.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Lu3Hf]
_chemical_formula_sum '[Lu3 Hf1]'
_cell_volume [109.0281]
_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
[
  Lu  Lu0  1  0.0000  0.5000  0.3221  1.0
  Lu  Lu1  1  0.5000  0.0000  0.5039  1.0
  Lu  Lu2  1  0.5000  0.5000  0.8401  1.0
  Hf  Hf3  1  0.0000  0.0000  0.0005  1.0
]