data_[Mg8In16Se32]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4588]
_cell_length_b [11.4588]
_cell_length_c [11.4588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(InSe2)2]
_chemical_formula_sum '[Mg8 In16 Se32]'
_cell_volume [1504.5835]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.0000  1.0
  In  In1  16  0.1250  0.1250  0.6250  1.0
  Se  Se2  32  0.1178  0.1178  0.3822  1.0
]