data_[Ta12Ti4Sn2]
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 [C2/m]
_cell_length_a [7.3209]
_cell_length_b [14.4334]
_cell_length_c [3.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta6Ti2Sn]
_chemical_formula_sum '[Ta12 Ti4 Sn2]'
_cell_volume [335.5927]
_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  8  0.1620  0.3350  0.8248  1
  Ta  Ta1  4  0.1576  0.5000  0.3267  1
  Ti  Ti2  4  0.0000  0.1695  0.5000  1
  Sn  Sn3  2  0.0000  0.0000  0.0000  1
]