data_[Mg2Ti8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3978]
_cell_length_b [7.1735]
_cell_length_c [8.9441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(TiSe2)4]
_chemical_formula_sum '[Mg2 Ti8 Se16]'
_cell_volume [579.7475]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.5000  1
  Ti  Ti1  4  0.0000  0.2376  0.0000  1
  Ti  Ti2  4  0.2430  0.0000  0.9946  1
  Se  Se3  8  0.2157  0.2479  0.7603  1
  Se  Se4  4  0.0314  0.5000  0.2291  1
  Se  Se5  4  0.0368  0.0000  0.2425  1
]