data_Mg3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   117.19
_cell_angle_beta   117.19
_cell_angle_gamma   117.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sn
_chemical_formula_sum   'Mg3 Sn1'
_cell_volume   95.2
_cell_formula_units_Z   1
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  0.41  0.51  0.03  1.0
  Mg  Mg1  1  0.59  0.51  0.03  1.0
  Mg  Mg2  1  0.0  0.99  0.03  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

data_Mg3Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   117.19
_cell_angle_beta   99.76
_cell_angle_gamma   99.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sn
_chemical_formula_sum   'Mg3 Sn1'
_cell_volume   95.2
_cell_formula_units_Z   1
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  0.03  0.03  0.04  1.0
  Mg  Mg1  1  0.03  0.44  0.52  1.0
  Mg  Mg2  1  0.03  0.61  0.52  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

Mg Mg Mg Sn