data_[Mg6Sc2Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.1195]
_cell_length_b [4.4432]
_cell_length_c [10.8842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg3ScSn6]
_chemical_formula_sum '[Mg6 Sc2 Sn12]'
_cell_volume [488.1137]
_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  0.2532  0.2500  0.0022  1
  Mg  Mg1  2  0.3497  0.7500  0.8017  1
  Mg  Mg2  2  0.4439  0.2500  0.5981  1
  Sc  Sc3  2  0.0602  0.2500  0.3837  1
  Sn  Sn4  2  0.0643  0.7500  0.8978  1
  Sn  Sn5  2  0.1514  0.2500  0.6886  1
  Sn  Sn6  2  0.1567  0.7500  0.2009  1
  Sn  Sn7  2  0.2405  0.7500  0.5075  1
  Sn  Sn8  2  0.3619  0.2500  0.3148  1
  Sn  Sn9  2  0.4507  0.7500  0.1024  1
]