data_[Li6Ca2Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6791]
_cell_length_b [9.6791]
_cell_length_c [3.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Li3CaGe3]
_chemical_formula_sum '[Li6 Ca2 Ge6]'
_cell_volume [316.1991]
_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  6  0.0939  0.3332  0.7500  1
  Ca  Ca1  2  0.3333  0.6667  0.2500  1
  Ge  Ge2  6  0.0524  0.5950  0.7500  1
]