data_Mg2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sn
_chemical_formula_sum   'Mg8 Sn4'
_cell_volume   291.22
_cell_formula_units_Z   4
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  1  0.0  0.0  0.96  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.44  0.19  0.45  1.0
  Mg  Mg3  1  0.47  0.85  0.48  1.0
  Mg  Mg4  1  0.56  0.19  0.45  1.0
  Mg  Mg5  1  0.0  0.7  0.45  1.0
  Mg  Mg6  1  0.91  0.34  0.48  1.0
  Mg  Mg7  1  0.35  0.85  0.48  1.0
  Sn  Sn8  1  0.91  0.68  0.7  1.0
  Sn  Sn9  1  0.0  0.36  0.73  1.0
  Sn  Sn10  1  0.0  0.36  0.23  1.0
  Sn  Sn11  1  0.91  0.68  0.2  1.0

data_Mg2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sn
_chemical_formula_sum   'Mg8 Sn4'
_cell_volume   291.22
_cell_formula_units_Z   4
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  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.96  1.0
  Mg  Mg2  1  0.0  0.7  0.45  1.0
  Mg  Mg3  1  0.35  0.85  0.48  1.0
  Mg  Mg4  1  0.44  0.19  0.45  1.0
  Mg  Mg5  1  0.47  0.85  0.48  1.0
  Mg  Mg6  1  0.56  0.19  0.45  1.0
  Mg  Mg7  1  0.91  0.34  0.48  1.0
  Sn  Sn8  1  0.0  0.36  0.23  1.0
  Sn  Sn9  1  0.0  0.36  0.73  1.0
  Sn  Sn10  1  0.91  0.68  0.2  1.0
  Sn  Sn11  1  0.91  0.68  0.7  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Sn Sn Sn Sn
Mg Mg Mg Mg Mg Mg Mg Mg Sn Sn Sn Sn 0 1 o o + 1 11 - - o 2 4 o o o 3 7 o o o 4 6 o o o 5 6 - o o 5 7 o o o 5 8 - o o 5 11 - o o 6 9 + o o 6 10 + o o 8 9 + o o 10 11 - o o 