data_[Ti10Cu1Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [8.1599]
_cell_length_b [8.1599]
_cell_length_c [5.5032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ti10CuSn6]
_chemical_formula_sum '[Ti10 Cu1 Sn6]'
_cell_volume [317.3393]
_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  6  0.0000  0.2623  0.2405  1.0
  Ti  Ti1  2  0.3333  0.6667  0.0000  1.0
  Ti  Ti2  2  0.3333  0.6667  0.5000  1.0
  Cu  Cu3  1  0.0000  0.0000  0.5000  1.0
  Sn  Sn4  6  0.0000  0.3856  0.7453  1.0
]