data_[Na2Ca2Cl6]
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 [P2_1/m]
_cell_length_a [7.0711]
_cell_length_b [4.1215]
_cell_length_c [9.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaCaCl3]
_chemical_formula_sum '[Na2 Ca2 Cl6]'
_cell_volume [283.5492]
_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  0.2131  0.2500  0.4463  1.0
  Ca  Ca1  2  0.3506  0.2500  0.8331  1.0
  Cl  Cl2  2  0.0055  0.2500  0.6692  1.0
  Cl  Cl3  2  0.2866  0.7500  0.0045  1.0
  Cl  Cl4  2  0.4451  0.7500  0.6607  1.0
]