data_[Ti16Ni2Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3848]
_cell_length_b [4.2589]
_cell_length_c [5.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8NiGe2]
_chemical_formula_sum '[Ti16 Ni2 Ge4]'
_cell_volume [362.5567]
_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  0.0204  0.0000  0.7637  1
  Ti  Ti1  4  0.0907  0.5000  0.4995  1
  Ti  Ti2  4  0.1508  0.5000  0.0300  1
  Ti  Ti3  4  0.2283  0.0000  0.3331  1
  Ni  Ni4  2  0.0000  0.5000  0.0000  1
  Ge  Ge5  4  0.1797  0.0000  0.7635  1
]