data_[Na4Li2Ca12]
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 [P4_2/mnm]
_cell_length_a [11.0015]
_cell_length_b [11.0015]
_cell_length_c [5.6989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na2LiCa6]
_chemical_formula_sum '[Na4 Li2 Ca12]'
_cell_volume [689.7513]
_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
[
  Na  Na0  4  0.1981  0.8019  0.5000  1
  Li  Li1  2  0.0000  0.0000  0.0000  1
  Ca  Ca2  8  0.0251  0.6780  0.0000  1
  Ca  Ca3  4  0.1265  0.1265  0.5000  1
]