data_[Li8Ca10]
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 [C2/m]
_cell_length_a [12.1841]
_cell_length_b [5.5714]
_cell_length_c [10.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Ca5]
_chemical_formula_sum '[Li8 Ca10]'
_cell_volume [589.7434]
_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  4  0.0253  0.5000  0.2249  1.0
  Li  Li1  4  0.1332  0.5000  0.6468  1.0
  Ca  Ca2  4  0.1254  0.0000  0.4382  1.0
  Ca  Ca3  4  0.2439  0.0000  0.8693  1.0
  Ca  Ca4  2  0.0000  0.0000  0.0000  1.0
]