data_[Ti3In1Pb5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.8087]
_cell_length_b [5.8087]
_cell_length_c [7.8671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Ti3InPb5]
_chemical_formula_sum '[Ti3 In1 Pb5]'
_cell_volume [229.8824]
_cell_formula_units_Z [1]
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  3  0.0000  0.5000  0.5000  1
  In  In1  1  0.0000  0.0000  0.0000  1
  Pb  Pb2  4  0.3333  0.6667  0.1930  1
  Pb  Pb3  1  0.0000  0.0000  0.5000  1
]