data_[Ti2Mn2Se6]
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 [P2_1/m]
_cell_length_a [6.4309]
_cell_length_b [3.6725]
_cell_length_c [9.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiMnSe3]
_chemical_formula_sum '[Ti2 Mn2 Se6]'
_cell_volume [228.9748]
_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
[
  Ti  Ti0  2  0.1701  0.2500  0.1853  1
  Mn  Mn1  2  0.3716  0.2500  0.8198  1
  Se  Se2  2  0.0170  0.7500  0.3088  1
  Se  Se3  2  0.2453  0.7500  0.0034  1
  Se  Se4  2  0.4790  0.7500  0.6693  1
]