data_[Ti9V6Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2157]
_cell_length_b [4.2157]
_cell_length_c [19.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti3(VNi)2]
_chemical_formula_sum '[Ti9 V6 Ni6]'
_cell_volume [304.1021]
_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
[
  Ti  Ti0  3  0.0000  0.0000  0.1034  1
  Ti  Ti1  3  0.0000  0.0000  0.3647  1
  Ti  Ti2  3  0.0000  0.0000  0.6176  1
  V  V3  3  0.0000  0.0000  0.2285  1
  V  V4  3  0.0000  0.0000  0.8463  1
  Ni  Ni5  3  0.0000  0.0000  0.4907  1
  Ni  Ni6  3  0.0000  0.0000  0.9739  1
]