data_[Ti6Mn1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-62m]
_cell_length_a [7.0517]
_cell_length_b [7.0517]
_cell_length_c [3.2914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ti6MnSe2]
_chemical_formula_sum '[Ti6 Mn1 Se2]'
_cell_volume [141.7440]
_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
[
  Ti  Ti0  3  0.0000  0.4070  0.0000  1.0
  Ti  Ti1  3  0.0000  0.7487  0.5000  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  Se  Se3  2  0.3333  0.6667  0.5000  1.0
]