data_[Na15Ca1]
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 [P-6m2]
_cell_length_a [7.4984]
_cell_length_b [7.4984]
_cell_length_c [12.2512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Na15Ca]
_chemical_formula_sum '[Na15 Ca1]'
_cell_volume [596.5485]
_cell_formula_units_Z [1]
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  0.3347  0.1673  0.2536  1
  Na  Na1  3  0.0031  0.5015  0.5000  1
  Na  Na2  3  0.5019  0.0039  0.0000  1
  Na  Na3  2  0.3333  0.6667  0.2428  1
  Na  Na4  1  0.0000  0.0000  0.5000  1
  Ca  Ca5  1  0.0000  0.0000  0.0000  1
]