data_[Li4Ca8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2749]
_cell_length_b [5.6071]
_cell_length_c [10.3874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCa2]
_chemical_formula_sum '[Li4 Ca8]'
_cell_volume [423.7189]
_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  0.1986  0.2500  0.1049  1.0
  Ca  Ca1  4  0.0386  0.2500  0.7918  1.0
  Ca  Ca2  4  0.1647  0.2500  0.4314  1.0
]