data_[Hf4Ti12As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7243]
_cell_length_b [3.4458]
_cell_length_c [11.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfTi3As]
_chemical_formula_sum '[Hf4 Ti12 As4]'
_cell_volume [357.7959]
_cell_formula_units_Z [4]
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  4  0.1605  0.2500  0.0033  1.0
  Ti  Ti1  4  0.0665  0.2500  0.4152  1.0
  Ti  Ti2  4  0.0755  0.7500  0.2193  1.0
  Ti  Ti3  4  0.1730  0.7500  0.7938  1.0
  As  As4  4  0.1512  0.2500  0.6280  1.0
]