data_Mg3Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sn5
_chemical_formula_sum   'Mg6 Sn10'
_cell_volume   413.18
_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  1  0.17  0.16  0.55  1.0
  Mg  Mg1  1  0.39  0.52  0.52  1.0
  Mg  Mg2  1  0.61  0.52  0.55  1.0
  Mg  Mg3  1  0.65  0.0  0.55  1.0
  Mg  Mg4  1  0.22  0.0  0.52  1.0
  Mg  Mg5  1  0.83  0.16  0.52  1.0
  Sn  Sn6  1  0.43  0.56  0.03  1.0
  Sn  Sn7  1  0.0  0.12  0.0  1.0
  Sn  Sn8  1  0.0  0.12  0.03  1.0
  Sn  Sn9  1  0.43  0.56  0.0  1.0
  Sn  Sn10  1  0.48  0.1  0.55  1.0
  Sn  Sn11  1  0.09  0.58  0.52  1.0
  Sn  Sn12  1  0.91  0.58  0.55  1.0
  Sn  Sn13  1  0.04  0.0  0.55  1.0
  Sn  Sn14  1  0.83  0.0  0.52  1.0
  Sn  Sn15  1  0.52  0.1  0.52  1.0

data_Mg3Sn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.07
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sn5
_chemical_formula_sum   'Mg6 Sn10'
_cell_volume   413.18
_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  1  0.52  0.22  0.0  1.0
  Mg  Mg1  1  0.52  0.39  0.52  1.0
  Mg  Mg2  1  0.52  0.83  0.16  1.0
  Mg  Mg3  1  0.55  0.17  0.16  1.0
  Mg  Mg4  1  0.55  0.61  0.52  1.0
  Mg  Mg5  1  0.55  0.65  0.0  1.0
  Sn  Sn6  1  -0.0  0.43  0.56  1.0
  Sn  Sn7  1  0.0  0.0  0.12  1.0
  Sn  Sn8  1  0.03  0.0  0.12  1.0
  Sn  Sn9  1  0.03  0.43  0.56  1.0
  Sn  Sn10  1  0.52  0.09  0.58  1.0
  Sn  Sn11  1  0.52  0.52  0.1  1.0
  Sn  Sn12  1  0.52  0.83  0.0  1.0
  Sn  Sn13  1  0.55  0.04  0.0  1.0
  Sn  Sn14  1  0.55  0.48  0.1  1.0
  Sn  Sn15  1  0.55  0.91  0.58  1.0

Mg Mg Mg Mg Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn
Mg Mg Mg Mg Mg Mg Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn 0 13 o o o 0 4 o o o 1 2 o o o 3 15 o o o 3 14 o o o 3 5 o o o 4 13 o o o 5 14 o o o 6 9 o o o 7 8 o o o 10 15 o o o 11 12 - o o 