data_[Ba3Ta1Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.5564]
_cell_length_b [7.5564]
_cell_length_c [8.1606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Ta(CuSe3)2]
_chemical_formula_sum '[Ba3 Ta1 Cu2 Se6]'
_cell_volume [403.5369]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.6521  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Ta  Ta2  1  0.0000  0.0000  0.5000  1
  Cu  Cu3  2  0.3333  0.6667  0.2850  1
  Se  Se4  6  0.1575  0.3149  0.3027  1
]