data_[Li2Ca2Si2]
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-1]
_cell_length_a [5.0610]
_cell_length_b [5.0718]
_cell_length_c [6.0835]
_cell_angle_alpha [71.6869]
_cell_angle_beta [83.2172]
_cell_angle_gamma [60.8278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCaSi]
_chemical_formula_sum '[Li2 Ca2 Si2]'
_cell_volume [129.3250]
_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  0.4974  0.8831  0.3158  1.0
  Ca  Ca1  2  0.1684  0.6005  0.1909  1.0
  Si  Si2  2  0.1526  0.7977  0.6701  1.0
]