data_[Ba4Hf4Te12]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8084]
_cell_length_b [4.3056]
_cell_length_c [16.1914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHfTe3]
_chemical_formula_sum '[Ba4 Hf4 Te12]'
_cell_volume [683.7714]
_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  0.0627  0.7500  0.3256  1
  Hf  Hf1  4  0.1620  0.2500  0.0572  1
  Te  Te2  4  0.0263  0.2500  0.8941  1
  Te  Te3  4  0.1648  0.2500  0.4946  1
  Te  Te4  4  0.2161  0.7500  0.7143  1
]