data_[Ti4Re2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.7198]
_cell_length_b [5.0198]
_cell_length_c [8.8813]
_cell_angle_alpha [98.8860]
_cell_angle_beta [93.4719]
_cell_angle_gamma [101.5969]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2ReNi]
_chemical_formula_sum '[Ti4 Re2 Ni2]'
_cell_volume [116.8291]
_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  1  0.2286  0.4134  0.9783  1
  Ti  Ti1  1  0.4328  0.0782  0.7233  1
  Ti  Ti2  1  0.5908  0.2173  0.2439  1
  Ti  Ti3  1  0.5946  0.7336  0.4572  1
  Re  Re4  1  0.7451  0.9223  0.9784  1
  Re  Re5  1  0.9217  0.5857  0.7229  1
  Ni  Ni6  1  0.0424  0.7205  0.2089  1
  Ni  Ni7  1  0.1055  0.2436  0.4938  1
]