data_[Ti3Se3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4583]
_cell_length_b [9.6045]
_cell_length_c [19.2447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TiSeCl]
_chemical_formula_sum '[Ti3 Se3 Cl3]'
_cell_volume [639.2093]
_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  2  0.5000  0.3477  0.4779  1
  Ti  Ti1  1  0.5000  0.0000  0.5089  1
  Se  Se2  2  0.0000  0.1749  0.4373  1
  Se  Se3  1  0.0000  0.0000  0.5994  1
  Cl  Cl4  2  0.5000  0.3262  0.5912  1
  Cl  Cl5  1  0.5000  0.5000  0.3788  1
]