data_[Hf2Sc2Zn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3263]
_cell_length_b [6.2694]
_cell_length_c [9.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfScZn6]
_chemical_formula_sum '[Hf2 Sc2 Zn12]'
_cell_volume [264.3222]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.8877  1.0
  Sc  Sc1  2  0.5000  0.0000  0.6134  1.0
  Zn  Zn2  4  0.0000  0.2135  0.1587  1.0
  Zn  Zn3  4  0.5000  0.2127  0.3424  1.0
  Zn  Zn4  2  0.0000  0.0000  0.4209  1.0
  Zn  Zn5  2  0.5000  0.0000  0.0760  1.0
]