data_[Zr6Ti4Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.9216]
_cell_length_b [7.9216]
_cell_length_c [5.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Zr3Ti2Ge3]
_chemical_formula_sum '[Zr6 Ti4 Ge6]'
_cell_volume [293.5631]
_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
[
  Zr  Zr0  6  0.0000  0.2508  0.2500  1.0
  Ti  Ti1  4  0.3333  0.6667  0.5000  1.0
  Ge  Ge2  6  0.0000  0.3968  0.7500  1.0
]