data_[Na4Li4Ca20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3470]
_cell_length_b [9.3874]
_cell_length_c [13.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaLiCa5]
_chemical_formula_sum '[Na4 Li4 Ca20]'
_cell_volume [1091.3645]
_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
[
  Na  Na0  4  0.0000  0.0054  0.7500  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  8  0.1466  0.3688  0.5638  1.0
  Ca  Ca3  8  0.2157  0.2995  0.8626  1.0
  Ca  Ca4  4  0.0000  0.3716  0.2500  1.0
]