data_[Ti16Mn2Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7286]
_cell_length_b [6.2041]
_cell_length_c [13.4345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti8MnPb2]
_chemical_formula_sum '[Ti16 Mn2 Pb4]'
_cell_volume [394.1246]
_cell_formula_units_Z [2]
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  8  0.0000  0.2363  0.3792  1.0
  Ti  Ti1  4  0.0000  0.0000  0.1668  1.0
  Ti  Ti2  4  0.0000  0.2563  0.0000  1.0
  Mn  Mn3  2  0.0000  0.5000  0.5000  1.0
  Pb  Pb4  4  0.0000  0.5000  0.1922  1.0
]