data_[Ta2Ti16Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7087]
_cell_length_b [6.5723]
_cell_length_c [13.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta(Ti4Sn)2]
_chemical_formula_sum '[Ta2 Ti16 Sn4]'
_cell_volume [405.8401]
_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
[
  Ta  Ta0  2  0.0000  0.5000  0.5000  1.0
  Ti  Ti1  8  0.0000  0.2139  0.3661  1.0
  Ti  Ti2  4  0.0000  0.0000  0.1576  1.0
  Ti  Ti3  4  0.0000  0.2791  0.0000  1.0
  Sn  Sn4  4  0.0000  0.5000  0.1954  1.0
]