data_MgIn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   131.77
_cell_angle_beta   131.77
_cell_angle_gamma   70.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIn2Sn
_chemical_formula_sum   'Mg1 In2 Sn1'
_cell_volume   102.65
_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
  In  In0  1  0.0  0.0  0.68  1.0
  In  In1  1  0.0  0.34  0.34  1.0
  Sn  Sn3  1  0.34  0.0  0.34  1.0

data_MgIn2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.73
_cell_angle_alpha   114.12
_cell_angle_beta   114.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIn2Sn
_chemical_formula_sum   'Mg1 In2 Sn1'
_cell_volume   102.65
_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
  In  In1  1  0.0  0.34  0.0  1.0
  In  In2  1  0.32  0.0  0.32  1.0
  Sn  Sn3  1  0.66  0.0  0.0  1.0

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