data_[U2Ta4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8455]
_cell_length_b [3.6485]
_cell_length_c [9.4869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U(TaSe3)2]
_chemical_formula_sum '[U2 Ta4 Se12]'
_cell_volume [471.0767]
_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
[
  U  U0  2  0.0000  0.0000  0.5000  1
  Ta  Ta1  4  0.1810  0.5000  0.8567  1
  Se  Se2  4  0.0403  0.0000  0.8092  1
  Se  Se3  4  0.1499  0.5000  0.5538  1
  Se  Se4  4  0.1908  0.5000  0.1339  1
]