data_[Na51Sr6]
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 [12.3299]
_cell_length_b [12.3299]
_cell_length_c [16.8855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na17Sr2]
_chemical_formula_sum '[Na51 Sr6]'
_cell_volume [2223.1007]
_cell_formula_units_Z [3]
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  0.0000  0.3017  0.0000  1.0
  Na  Na1  18  0.0075  0.5037  0.1486  1.0
  Na  Na2  9  0.0000  0.5000  0.5000  1.0
  Na  Na3  6  0.0000  0.0000  0.1010  1.0
  Sr  Sr4  6  0.0000  0.0000  0.3393  1.0
]