data_[Na4Ca6Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6470]
_cell_length_b [8.1390]
_cell_length_c [7.0796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ca3Cl8]
_chemical_formula_sum '[Na4 Ca6 Cl16]'
_cell_volume [771.4222]
_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  0.2128  0.5000  0.5873  1.0
  Ca  Ca1  4  0.0000  0.2555  0.0000  1.0
  Ca  Ca2  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  8  0.1199  0.2287  0.3665  1.0
  Cl  Cl4  4  0.1066  0.0000  0.8705  1.0
  Cl  Cl5  4  0.1110  0.5000  0.8862  1.0
]