data_[Mg6Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.4301]
_cell_length_b [16.7278]
_cell_length_c [5.1476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [MgSn]
_chemical_formula_sum '[Mg6 Sn6]'
_cell_volume [295.3598]
_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
[
  Mg  Mg0  4  0.0000  0.3332  0.8951  1.0
  Mg  Mg1  2  0.0000  0.0000  0.3280  1.0
  Sn  Sn2  4  0.0000  0.1689  0.6070  1.0
  Sn  Sn3  2  0.0000  0.5000  0.1659  1.0
]