data_[Sr2Hf2Ni2S6]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8552]
_cell_length_b [3.7145]
_cell_length_c [8.5955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrHfNiS3]
_chemical_formula_sum '[Sr2 Hf2 Ni2 S6]'
_cell_volume [239.4139]
_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  0.2078  0.2500  0.2524  1.0
  Hf  Hf1  2  0.3091  0.7500  0.8260  1.0
  Ni  Ni2  2  0.0946  0.2500  0.6006  1.0
  S  S3  2  0.1016  0.2500  0.8657  1.0
  S  S4  2  0.2223  0.7500  0.5267  1.0
  S  S5  2  0.4494  0.7500  0.1504  1.0
]