data_[Ti16Fe4Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.5309]
_cell_length_b [10.5309]
_cell_length_c [4.9610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ti4FeBi2]
_chemical_formula_sum '[Ti16 Fe4 Bi8]'
_cell_volume [550.1746]
_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
[
  Ti  Ti0  16  0.0797  0.1913  0.5000  1.0
  Fe  Fe1  4  0.0000  0.0000  0.2500  1.0
  Bi  Bi2  8  0.1390  0.3610  0.0000  1.0
]