data_[Na42Sr12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sr  0.9500  2.0000  1.3200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1328]
_cell_length_b [7.1328]
_cell_length_c [50.7213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na7Sr2]
_chemical_formula_sum '[Na42 Sr12]'
_cell_volume [2234.7905]
_cell_formula_units_Z [6]
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  18  0.0060  0.5030  0.8883  1.0
  Na  Na1  9  0.0000  0.5000  0.0000  1.0
  Na  Na2  6  0.0000  0.0000  0.2776  1.0
  Na  Na3  6  0.0000  0.0000  0.3898  1.0
  Na  Na4  3  -0.0000  -0.0000  0.5000  1.0
  Sr  Sr5  6  0.0000  0.0000  0.0574  1.0
  Sr  Sr6  6  0.0000  0.0000  0.1503  1.0
]