data_[Ti4Al1Ge1B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Ge  2.0100  1.2500  0.7700
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1627]
_cell_length_b [3.1627]
_cell_length_c [13.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ti4AlGeB2]
_chemical_formula_sum '[Ti4 Al1 Ge1 B2]'
_cell_volume [117.8946]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.3462  1
  Ti  Ti1  2  0.6667  0.3333  0.1677  1
  Al  Al2  1  0.0000  0.0000  0.0000  1
  Ge  Ge3  1  0.6667  0.3333  0.5000  1
  B  B4  2  0.3333  0.6667  0.2567  1
]