data_[Sr4Hf2S8]
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 [P2_1/m]
_cell_length_a [7.0757]
_cell_length_b [7.0427]
_cell_length_c [8.3254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2HfS4]
_chemical_formula_sum '[Sr4 Hf2 S8]'
_cell_volume [394.8146]
_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  0.2482  0.7500  0.4385  1.0
  Sr  Sr1  2  0.2974  0.7500  0.9509  1.0
  Hf  Hf2  2  0.2473  0.2500  0.1922  1.0
  S  S3  4  0.4857  0.5027  0.2548  1.0
  S  S4  2  0.0460  0.2500  0.3727  1.0
  S  S5  2  0.0564  0.2500  0.9044  1.0
]