data_[Ti4B8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1933]
_cell_length_b [10.1003]
_cell_length_c [6.4264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti(BSe3)2]
_chemical_formula_sum '[Ti4 B8 Se24]'
_cell_volume [782.1486]
_cell_formula_units_Z [4]
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  0.0000  0.1239  0.2500  1
  B  B1  8  0.2218  0.4331  0.3616  1
  Se  Se2  8  0.1081  0.0673  0.6053  1
  Se  Se3  8  0.1561  0.4239  0.6464  1
  Se  Se4  8  0.1615  0.2673  0.1926  1
]