data_[Na3Ca5]
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 [Pmm2]
_cell_length_a [4.4422]
_cell_length_b [6.0430]
_cell_length_c [12.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Na3Ca5]
_chemical_formula_sum '[Na3 Ca5]'
_cell_volume [323.2508]
_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  1  0.0000  0.5000  0.7458  1.0
  Na  Na1  1  0.5000  0.0000  0.7508  1.0
  Na  Na2  1  0.5000  0.5000  0.5089  1.0
  Ca  Ca3  1  0.0000  0.0000  0.4984  1.0
  Ca  Ca4  1  0.0000  0.0000  0.9930  1.0
  Ca  Ca5  1  0.0000  0.5000  0.2606  1.0
  Ca  Ca6  1  0.5000  0.0000  0.2422  1.0
  Ca  Ca7  1  0.5000  0.5000  0.0002  1.0
]