data_[Ti4Cr2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0906]
_cell_length_b [3.3838]
_cell_length_c [18.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2CrSe6]
_chemical_formula_sum '[Ti4 Cr2 Se12]'
_cell_volume [1157.0419]
_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  4  0.1548  0.0000  0.5234  1
  Cr  Cr1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0781  0.5000  0.6032  1
  Se  Se3  4  0.1103  0.5000  0.4251  1
  Se  Se4  4  0.2434  0.5000  0.5814  1
]