data_[Mg4In4Sn8Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9842]
_cell_length_b [20.1765]
_cell_length_c [12.8633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MgInSn2Se5]
_chemical_formula_sum '[Mg4 In4 Sn8 Se20]'
_cell_volume [1034.0509]
_cell_formula_units_Z [4]
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  4  0.0000  0.1896  0.0200  1.0
  In  In1  4  0.0000  0.4477  0.4200  1.0
  Sn  Sn2  4  0.0000  0.1294  0.3281  1.0
  Sn  Sn3  4  0.0000  0.1778  0.6784  1.0
  Se  Se4  4  0.0000  0.0533  0.0474  1.0
  Se  Se5  4  0.0000  0.3093  0.6685  1.0
  Se  Se6  4  0.0000  0.3204  0.3598  1.0
  Se  Se7  4  0.0000  0.3292  0.0273  1.0
  Se  Se8  4  0.0000  0.4646  0.7746  1.0
]