data_[Na4Tm4Hf2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tm  1.2500  1.7500  1.0950
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6881]
_cell_length_b [11.4713]
_cell_length_c [7.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Tm2HfS6]
_chemical_formula_sum '[Na4 Tm4 Hf2 S12]'
_cell_volume [519.4682]
_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
[
  Na  Na0  4  0.0000  0.1692  0.0000  1.0
  Tm  Tm1  4  0.0000  0.3338  0.5000  1.0
  Hf  Hf2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2313  0.1601  0.7165  1.0
  S  S4  4  0.2432  0.0000  0.2847  1.0
]