data_[Ta3Ti6Cu3]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9038]
_cell_length_b [2.9038]
_cell_length_c [27.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TaTi2Cu]
_chemical_formula_sum '[Ta3 Ti6 Cu3]'
_cell_volume [199.2033]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5002  1
  Ti  Ti1  3  0.0000  0.0000  0.7456  1
  Ti  Ti2  3  0.0000  0.0000  0.9212  1
  Cu  Cu3  3  0.0000  0.0000  0.3330  1
]