data_[Li3Ca3Si3]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.6151]
_cell_length_b [4.6151]
_cell_length_c [10.3525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LiCaSi]
_chemical_formula_sum '[Li3 Ca3 Si3]'
_cell_volume [190.9555]
_cell_formula_units_Z [3]
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  0.6667  0.3333  0.8159  1.0
  Li  Li1  1  0.3333  0.6667  0.5000  1.0
  Ca  Ca2  2  0.0000  0.0000  0.3328  1.0
  Ca  Ca3  1  0.0000  0.0000  0.0000  1.0
  Si  Si4  2  0.3333  0.6667  0.1264  1.0
  Si  Si5  1  0.6667  0.3333  0.5000  1.0
]