data_[Ba8Hf4Mg4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0342]
_cell_length_b [17.9020]
_cell_length_c [13.0122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HfMgS5]
_chemical_formula_sum '[Ba8 Hf4 Mg4 S20]'
_cell_volume [939.7506]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.0000  0.1067  0.6810  1.0
  Ba  Ba1  4  0.0000  0.1292  0.3062  1.0
  Hf  Hf2  4  0.0000  0.2132  0.0183  1.0
  Mg  Mg3  4  0.0000  0.4400  0.4483  1.0
  S  S4  4  0.0000  0.0687  0.0517  1.0
  S  S5  4  0.0000  0.2818  0.6470  1.0
  S  S6  4  0.0000  0.3041  0.3867  1.0
  S  S7  4  0.0000  0.3502  0.9997  1.0
  S  S8  4  0.0000  0.4998  0.2849  1.0
]