data_[Mg1Ti3Se6]
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 [P-3m1]
_cell_length_a [3.6102]
_cell_length_b [3.6102]
_cell_length_c [22.3767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg(TiSe2)3]
_chemical_formula_sum '[Mg1 Ti3 Se6]'
_cell_volume [252.5772]
_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  1  0.0000  0.0000  0.5000  1
  Ti  Ti1  2  0.0000  0.0000  0.3503  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  Se  Se3  2  0.3333  0.6667  0.0678  1
  Se  Se4  2  0.3333  0.6667  0.4254  1
  Se  Se5  2  0.3333  0.6667  0.7146  1
]