data_[Sr2Hf2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.0554]
_cell_length_b [6.8624]
_cell_length_c [6.8644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrHfS3]
_chemical_formula_sum '[Sr2 Hf2 S6]'
_cell_volume [238.1450]
_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
[
  Sr  Sr0  2  0.0000  0.2789  0.7400  1
  Hf  Hf1  2  0.5000  0.2468  0.2099  1
  S  S2  2  0.0000  0.2560  0.2059  1
  S  S3  2  0.5000  0.0733  0.8857  1
  S  S4  2  0.5000  0.4321  0.5265  1
]