data_[Na1Hf1Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Hf  1.3000  1.5500  0.8500
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5464]
_cell_length_b [6.6885]
_cell_length_c [7.4810]
_cell_angle_alpha [114.6277]
_cell_angle_beta [91.3679]
_cell_angle_gamma [116.1928]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaHf(TeS3)2]
_chemical_formula_sum '[Na1 Hf1 Te2 S6]'
_cell_volume [258.3713]
_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
[
  Na  Na0  1  0.4905  0.9822  0.4925  1
  Hf  Hf1  1  0.0083  0.0444  0.0571  1
  Te  Te2  1  0.1671  0.4085  0.6593  1
  Te  Te3  1  0.6993  0.4013  0.1020  1
  S  S4  1  0.0644  0.4785  0.2897  1
  S  S5  1  0.2555  0.1934  0.8199  1
  S  S6  1  0.4163  0.2344  0.2875  1
  S  S7  1  0.6436  0.9557  0.8536  1
  S  S8  1  0.8457  0.8991  0.3083  1
  S  S9  1  0.9214  0.5776  0.8278  1
]