data_[Hf6Tl1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.4589]
_cell_length_b [7.4589]
_cell_length_c [3.8219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Hf6TlAs2]
_chemical_formula_sum '[Hf6 Tl1 As2]'
_cell_volume [184.1477]
_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  3  0.0000  0.2701  0.5000  1
  Hf  Hf1  3  0.0000  0.5864  0.0000  1
  Tl  Tl2  1  0.0000  0.0000  0.0000  1
  As  As3  2  0.3333  0.6667  0.5000  1
]