data_[Mg2Ti4Se8]
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 [14.0435]
_cell_length_b [3.6571]
_cell_length_c [6.4244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(TiSe2)2]
_chemical_formula_sum '[Mg2 Ti4 Se8]'
_cell_volume [298.9203]
_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  0.0000  0.0000  1.0
  Ti  Ti1  4  0.2445  0.5000  0.7073  1.0
  Se  Se2  4  0.1194  0.0000  0.4619  1.0
  Se  Se3  4  0.1405  0.5000  0.9809  1.0
]