data_[Hf1Ti3As4]
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 [P3m1]
_cell_length_a [3.6874]
_cell_length_b [3.6874]
_cell_length_c [12.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [HfTi3As4]
_chemical_formula_sum '[Hf1 Ti3 As4]'
_cell_volume [144.0412]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.8815  1
  Ti  Ti1  1  0.0000  0.0000  0.6104  1
  Ti  Ti2  1  0.6667  0.3333  0.1235  1
  Ti  Ti3  1  0.6667  0.3333  0.3832  1
  As  As4  1  0.0000  0.0000  0.2534  1
  As  As5  1  0.3333  0.6667  0.0111  1
  As  As6  1  0.3333  0.6667  0.4967  1
  As  As7  1  0.6667  0.3333  0.7403  1
]