data_[Hf6Tc1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tc  1.9000  1.3500  0.7417
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1635]
_cell_length_b [5.8640]
_cell_length_c [5.9237]
_cell_angle_alpha [96.9788]
_cell_angle_beta [90.2126]
_cell_angle_gamma [112.5652]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf6TcS]
_chemical_formula_sum '[Hf6 Tc1 S1]'
_cell_volume [164.1545]
_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  2  0.0784  0.6333  0.7713  1
  Hf  Hf1  2  0.2482  0.9935  0.3582  1
  Hf  Hf2  2  0.4324  0.2733  0.8612  1
  Tc  Tc3  1  0.5000  0.5000  0.5000  1
  S  S4  1  0.0000  0.0000  0.0000  1
]