data_[Na6Ca14]
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
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.2273]
_cell_length_b [11.2273]
_cell_length_c [7.4975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na3Ca7]
_chemical_formula_sum '[Na6 Ca14]'
_cell_volume [818.4645]
_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  6  0.2099  0.4198  0.3633  1.0
  Ca  Ca1  6  0.0592  0.5296  0.6748  1.0
  Ca  Ca2  6  0.1229  0.2459  0.9239  1.0
  Ca  Ca3  2  0.3333  0.6667  0.0221  1.0
]