data_MgSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   4.97
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2
_chemical_formula_sum   'Mg4 Sn8'
_cell_volume   307.34
_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  0.94  0.24  0.72  1.0
  Mg  Mg1  1  0.26  0.73  0.88  1.0
  Mg  Mg2  1  0.13  0.24  0.8  1.0
  Mg  Mg3  1  0.45  0.73  0.96  1.0
  Sn  Sn4  1  0.94  0.24  0.63  1.0
  Sn  Sn5  1  0.64  0.73  0.47  1.0
  Sn  Sn6  1  0.74  0.24  0.21  1.0
  Sn  Sn7  1  0.45  0.73  0.05  1.0
  Sn  Sn8  1  0.14  0.24  0.0  1.0
  Sn  Sn9  1  0.44  0.73  0.17  1.0
  Sn  Sn10  1  0.95  0.24  0.51  1.0
  Sn  Sn11  1  0.25  0.73  0.67  1.0

data_MgSn2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.97
_cell_length_b   6.39
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgSn2
_chemical_formula_sum   'Mg4 Sn8'
_cell_volume   307.34
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.26  0.24  0.88  1.0
  Mg  Mg1  2  0.26  0.44  0.96  1.0
  Sn  Sn2  2  0.26  0.24  0.79  1.0
  Sn  Sn3  2  0.26  0.45  0.17  1.0
  Sn  Sn4  2  0.26  0.05  0.37  1.0
  Sn  Sn5  2  0.26  0.25  0.67  1.0

Mg Mg Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn