data_[Ti6Be8Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7856]
_cell_length_b [3.8113]
_cell_length_c [7.1113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3(Be2Ni)2]
_chemical_formula_sum '[Ti6 Be8 Ni4]'
_cell_volume [210.8671]
_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  4  0.1465  0.5000  0.6865  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Be  Be2  4  0.0595  0.0000  0.3895  1
  Be  Be3  4  0.2356  0.5000  0.0702  1
  Ni  Ni4  4  0.1674  0.5000  0.3385  1
]