data_[Na34Mg2In22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7821]
_cell_length_b [16.7271]
_cell_length_c [10.2144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na17MgIn11]
_chemical_formula_sum '[Na34 Mg2 In22]'
_cell_volume [1649.9678]
_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  0.0632  0.3452  0.4075  1
  Na  Na1  4  0.1565  0.1576  0.5881  1
  Na  Na2  4  0.1754  0.1768  0.0037  1
  Na  Na3  4  0.2958  0.2960  0.3139  1
  Na  Na4  4  0.4533  0.1408  0.0014  1
  Na  Na5  4  0.4853  0.2040  0.6881  1
  Na  Na6  2  0.1555  0.5000  0.6528  1
  Na  Na7  2  0.1865  0.5000  0.2770  1
  Na  Na8  2  0.4116  0.0000  0.7193  1
  Na  Na9  2  0.4983  0.5000  0.0030  1
  Na  Na10  2  0.4985  0.5000  0.3483  1
  Mg  Mg11  2  0.1781  0.0000  0.8236  1
  In  In12  4  0.2221  0.4084  0.9987  1
  In  In13  4  0.2744  0.0928  0.3667  1
  In  In14  4  0.3195  0.3154  0.8151  1
  In  In15  4  0.4088  0.4086  0.6302  1
  In  In16  4  0.4977  0.3154  0.1835  1
  In  In17  2  0.3677  0.0000  0.1824  1
]