data_[Ta2Cu6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/c]
_cell_length_a [6.2815]
_cell_length_b [6.2612]
_cell_length_c [12.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ta(CuSe2)3]
_chemical_formula_sum '[Ta2 Cu6 Se12]'
_cell_volume [420.7102]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1
  Cu  Cu1  4  0.3153  0.0138  0.7532  1
  Cu  Cu2  2  0.5000  0.0000  0.5000  1
  Se  Se3  4  0.0469  0.1159  0.4321  1
  Se  Se4  4  0.3009  0.1002  0.2272  1
  Se  Se5  4  0.3267  0.6259  0.4405  1
]