data_[Na2Li4Ca12]
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/m]
_cell_length_a [17.0660]
_cell_length_b [3.7512]
_cell_length_c [12.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na(LiCa3)2]
_chemical_formula_sum '[Na2 Li4 Ca12]'
_cell_volume [673.6498]
_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  2  0.0000  0.0000  0.0000  1.0
  Li  Li1  4  0.1291  0.5000  0.2575  1.0
  Ca  Ca2  4  0.0474  0.0000  0.7201  1.0
  Ca  Ca3  4  0.1663  0.5000  0.5500  1.0
  Ca  Ca4  4  0.2227  0.0000  0.1082  1.0
]