data_[Ti2Cu4Ni2]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1659]
_cell_length_b [3.7911]
_cell_length_c [5.6404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiCu2Ni]
_chemical_formula_sum '[Ti2 Cu4 Ni2]'
_cell_volume [102.1816]
_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
[
  Ti  Ti0  2  0.2777  0.2500  0.3756  1
  Cu  Cu1  2  0.0738  0.2500  0.8694  1
  Cu  Cu2  2  0.4247  0.7500  0.1107  1
  Ni  Ni3  2  0.2135  0.7500  0.6192  1
]