data_[Ti2Cu4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4198]
_cell_length_b [3.6637]
_cell_length_c [10.2283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiCu2Se3]
_chemical_formula_sum '[Ti2 Cu4 Se6]'
_cell_volume [268.3791]
_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  0.2597  0.7500  0.7915  1.0
  Cu  Cu1  2  0.0911  0.2500  0.5830  1.0
  Cu  Cu2  2  0.4469  0.7500  0.0700  1.0
  Se  Se3  2  0.0649  0.2500  0.3330  1.0
  Se  Se4  2  0.2248  0.2500  0.9752  1.0
  Se  Se5  2  0.4252  0.2500  0.6853  1.0
]