data_MgFe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   3.89
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Sn
_chemical_formula_sum   'Mg1 Fe2 Sn1'
_cell_volume   64.63
_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  Mg2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.46  0.95  0.3  1.0
  Fe  Fe1  1  0.46  0.95  0.39  1.0
  Sn  Sn3  1  0.0  0.0  0.84  1.0

data_MgFe2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.89
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Sn
_chemical_formula_sum   'Mg1 Fe2 Sn1'
_cell_volume   64.63
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.46  0.95  0.3  1.0
  Fe  Fe2  1  0.46  0.95  0.39  1.0
  Sn  Sn3  1  0.0  0.0  0.84  1.0

Mg Fe Fe Sn
Mg Fe Fe Sn 0 3 o o - 1 2 o o o 