data_[Hf2Sc2Ti4As4]
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
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7708]
_cell_length_b [3.7708]
_cell_length_c [14.7749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [HfSc(TiAs)2]
_chemical_formula_sum '[Hf2 Sc2 Ti4 As4]'
_cell_volume [210.0835]
_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  0.1788  1
  Sc  Sc1  2  0.0000  0.0000  0.8201  1
  Ti  Ti2  4  0.0000  0.5000  0.0003  1
  As  As3  2  0.0000  0.0000  0.3688  1
  As  As4  2  0.0000  0.0000  0.6316  1
]