data_[Ti6Cu6]
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
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.6824]
_cell_length_b [13.6921]
_cell_length_c [4.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiCu]
_chemical_formula_sum '[Ti6 Cu6]'
_cell_volume [172.9104]
_cell_formula_units_Z [6]
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  4  0.5000  0.1691  0.7135  1.0
  Ti  Ti1  2  0.5000  0.0000  0.3322  1.0
  Cu  Cu2  4  0.0000  0.1601  0.1989  1.0
  Cu  Cu3  2  0.0000  0.0000  0.8450  1.0
]