data_[Mg10Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2707]
_cell_length_b [13.7692]
_cell_length_c [5.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mg5Si6]
_chemical_formula_sum '[Mg10 Si12]'
_cell_volume [398.3119]
_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
[
  Mg  Mg0  2  0.0117  0.0048  0.7208  1
  Mg  Mg1  2  0.1550  0.3855  0.7894  1
  Mg  Mg2  2  0.1560  0.6073  0.8073  1
  Mg  Mg3  2  0.3204  0.8063  0.0210  1
  Mg  Mg4  2  0.4469  0.1502  0.5500  1
  Si  Si5  2  0.0580  0.7076  0.3623  1
  Si  Si6  2  0.1106  0.3034  0.3172  1
  Si  Si7  2  0.2657  0.1855  0.0061  1
  Si  Si8  2  0.3118  0.9920  0.2491  1
  Si  Si9  2  0.4470  0.8647  0.5569  1
  Si  Si10  2  0.4741  0.4911  0.1205  1
]