data_[Mg4Ti4Mn2Se12]
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
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5147]
_cell_length_b [11.3138]
_cell_length_c [6.7054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Ti2MnSe6]
_chemical_formula_sum '[Mg4 Ti4 Mn2 Se12]'
_cell_volume [469.8768]
_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  4  0.0000  0.1713  0.0000  1
  Ti  Ti1  4  0.0000  0.3458  0.5000  1
  Mn  Mn2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2395  0.8269  0.7340  1
  Se  Se4  4  0.2467  0.5000  0.7454  1
]