data_[Er1Hf1Zn2]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8931]
_cell_length_b [4.8931]
_cell_length_c [3.3130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ErHfZn2]
_chemical_formula_sum '[Er1 Hf1 Zn2]'
_cell_volume [79.3231]
_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
[
  Er  Er0  1  0.5000  0.5000  0.5000  1.0
  Hf  Hf1  1  0.0000  0.0000  0.5000  1.0
  Zn  Zn2  2  0.0000  0.5000  0.0000  1.0
]