data_MgSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.86
_cell_angle_alpha   108.54
_cell_angle_beta   108.54
_cell_angle_gamma   60.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn
_chemical_formula_sum   'Mg3 Sn3'
_cell_volume   148.34
_cell_formula_units_Z   3
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  0.12  0.12  0.7  1.0
  Mg  Mg1  1  0.34  0.12  0.75  1.0
  Mg  Mg2  1  0.81  0.99  0.0  1.0
  Sn  Sn3  1  0.73  0.89  0.72  1.0
  Sn  Sn4  1  0.62  0.02  0.0  1.0
  Sn  Sn5  1  0.85  0.02  0.44  1.0

data_MgSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.86
_cell_angle_alpha   71.46
_cell_angle_beta   71.46
_cell_angle_gamma   60.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn
_chemical_formula_sum   'Mg3 Sn3'
_cell_volume   148.34
_cell_formula_units_Z   3
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  0.19  0.01  0.0  1.0
  Mg  Mg1  1  0.66  0.88  0.75  1.0
  Mg  Mg2  1  0.88  0.88  0.7  1.0
  Sn  Sn3  1  0.15  0.98  0.44  1.0
  Sn  Sn4  1  0.27  0.11  0.72  1.0
  Sn  Sn5  1  0.38  0.98  0.0  1.0

Mg Mg Mg Sn Sn Sn
Mg Mg Mg Sn Sn Sn 0 1 o o o 0 5 - o o 2 4 o + o 2 3 o o - 3 4 o + + 3 5 o + o 