data_[Ta4Cu4Se12]
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 [Pnma]
_cell_length_a [10.0515]
_cell_length_b [3.6566]
_cell_length_c [12.4206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaCuSe3]
_chemical_formula_sum '[Ta4 Cu4 Se12]'
_cell_volume [456.5114]
_cell_formula_units_Z [4]
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  4  0.1073  0.7500  0.1329  1.0
  Cu  Cu1  4  0.2238  0.2500  0.2818  1.0
  Se  Se2  4  0.0772  0.7500  0.3272  1.0
  Se  Se3  4  0.0824  0.7500  0.9027  1.0
  Se  Se4  4  0.2187  0.7500  0.5955  1.0
]