data_[Hf2Tl6As6]
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 [Cm]
_cell_length_a [6.2777]
_cell_length_b [14.7961]
_cell_length_c [18.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hf(TlAs)3]
_chemical_formula_sum '[Hf2 Tl6 As6]'
_cell_volume [1681.7455]
_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  0.3875  0.5000  0.4775  1
  Tl  Tl1  4  0.1796  0.3041  0.4405  1
  Tl  Tl2  2  0.4227  0.0000  0.4890  1
  As  As3  4  0.1069  0.1379  0.5202  1
  As  As4  2  0.3809  0.5000  0.6120  1
]