data_[Li2Lu2Ge2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Lu  1.2700  1.7500  1.0010
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8816]
_cell_length_b [3.8816]
_cell_length_c [8.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LiLuGe]
_chemical_formula_sum '[Li2 Lu2 Ge2]'
_cell_volume [123.4623]
_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
[
  Li  Li0  2  0.0000  0.0000  0.9543  1
  Lu  Lu1  2  0.0000  0.0000  0.6247  1
  Ge  Ge2  2  0.0000  0.0000  0.2710  1
]