data_[Ti12Cr3Se24]
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 [R-3m]
_cell_length_a [7.1286]
_cell_length_b [7.1286]
_cell_length_c [19.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti4CrSe8]
_chemical_formula_sum '[Ti12 Cr3 Se24]'
_cell_volume [841.9487]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.0000  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Cr  Cr2  3  -0.0000  -0.0000  0.5000  1
  Se  Se3  18  0.0004  0.5002  0.7488  1
  Se  Se4  6  0.0000  0.0000  0.2533  1
]