data_[Ba4Ti2Cu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2/m]
_cell_length_a [13.3028]
_cell_length_b [6.4360]
_cell_length_c [8.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ti(CuSe3)2]
_chemical_formula_sum '[Ba4 Ti2 Cu4 Se12]'
_cell_volume [586.3658]
_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
[
  Ba  Ba0  4  0.2291  0.5000  0.2248  1
  Ti  Ti1  2  0.0000  0.5000  0.5000  1
  Cu  Cu2  4  0.0777  0.0000  0.2182  1
  Se  Se3  8  0.0503  0.2552  0.7931  1
  Se  Se4  4  0.2185  0.5000  0.6217  1
]