data_[Na6Ca4]
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 [P2_12_12]
_cell_length_a [6.8303]
_cell_length_b [7.1823]
_cell_length_c [21.1485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Na3Ca2]
_chemical_formula_sum '[Na6 Ca4]'
_cell_volume [1037.4868]
_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  0.0701  0.2477  0.6454  1
  Na  Na1  2  0.0000  0.5000  0.3709  1
  Ca  Ca2  4  0.2407  0.1257  0.4782  1
]