data_[Ti2Cu6Se6]
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 [Amm2]
_cell_length_a [19.6151]
_cell_length_b [4.0896]
_cell_length_c [10.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti(CuSe)3]
_chemical_formula_sum '[Ti2 Cu6 Se6]'
_cell_volume [846.5218]
_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  0.5000  0.0000  0.2521  1
  Cu  Cu1  4  0.4113  0.0000  0.7653  1
  Cu  Cu2  2  0.5000  0.0000  0.9492  1
  Se  Se3  4  0.3824  0.0000  0.3547  1
  Se  Se4  2  0.5000  0.0000  0.6046  1
]