data_[Ca2Hf2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3842]
_cell_length_b [6.8547]
_cell_length_c [7.3250]
_cell_angle_alpha [108.2883]
_cell_angle_beta [110.8294]
_cell_angle_gamma [104.6103]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaHfS3]
_chemical_formula_sum '[Ca2 Hf2 S6]'
_cell_volume [259.4639]
_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
[
  Ca  Ca0  2  0.1141  0.4270  0.7776  1
  Hf  Hf1  1  0.0000  0.0000  0.0000  1
  Hf  Hf2  1  0.5000  0.0000  0.0000  1
  S  S3  2  0.0672  0.8023  0.6750  1
  S  S4  2  0.2747  0.8298  0.1794  1
  S  S5  2  0.3898  0.3313  0.1239  1
]