data_[Ca4Hf2S8]
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 [Pbam]
_cell_length_a [7.0210]
_cell_length_b [11.7563]
_cell_length_c [3.8732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2HfS4]
_chemical_formula_sum '[Ca4 Hf2 S8]'
_cell_volume [319.6977]
_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  4  0.0951  0.1832  0.5000  1.0
  Hf  Hf1  2  0.0000  0.5000  0.0000  1.0
  S  S2  4  0.1203  0.7025  0.0000  1.0
  S  S3  4  0.2352  0.4544  0.5000  1.0
]