data_[Li4Ca4Si4]
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 [Imm2]
_cell_length_a [4.6062]
_cell_length_b [6.8453]
_cell_length_c [7.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiCaSi]
_chemical_formula_sum '[Li4 Ca4 Si4]'
_cell_volume [248.3384]
_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  0.0000  0.2847  0.6578  1.0
  Ca  Ca1  2  0.0000  0.0000  0.3539  1.0
  Ca  Ca2  2  0.0000  0.5000  0.2879  1.0
  Si  Si3  4  0.0000  0.1888  0.9911  1.0
]