data_[Mg2In3Sn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7090]
_cell_length_b [5.7125]
_cell_length_c [5.7691]
_cell_angle_alpha [99.7387]
_cell_angle_beta [100.3661]
_cell_angle_gamma [100.1328]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2In3Sn2]
_chemical_formula_sum '[Mg2 In3 Sn2]'
_cell_volume [178.2264]
_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  2  0.4265  0.8504  0.7162  1
  In  In1  2  0.1413  0.2809  0.5571  1
  In  In2  1  0.0000  0.0000  0.0000  1
  Sn  Sn3  2  0.3038  0.5949  0.1527  1
]