data_[Li4Ca4Ge8]
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 [Pnma]
_cell_length_a [8.0786]
_cell_length_b [3.9411]
_cell_length_c [10.7558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaGe2]
_chemical_formula_sum '[Li4 Ca4 Ge8]'
_cell_volume [342.4446]
_cell_formula_units_Z [4]
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  4  0.0078  0.7500  0.6109  1.0
  Ca  Ca1  4  0.1324  0.2500  0.8639  1.0
  Ge  Ge2  4  0.1597  0.2500  0.1793  1.0
  Ge  Ge3  4  0.2275  0.2500  0.5623  1.0
]