data_[Sr4Hf4Bi12]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [14.6372]
_cell_length_b [6.6170]
_cell_length_c [6.6415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [SrHfBi3]
_chemical_formula_sum '[Sr4 Hf4 Bi12]'
_cell_volume [643.2570]
_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
[
  Sr  Sr0  4  0.3134  0.5163  0.2500  1.0
  Hf  Hf1  4  0.0898  0.2500  0.0000  1.0
  Bi  Bi2  4  0.0733  0.6261  0.2500  1.0
  Bi  Bi3  4  0.2230  0.0103  0.2500  1.0
  Bi  Bi4  4  0.4946  0.2500  0.0000  1.0
]