data_[La4Ta2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3593]
_cell_length_b [7.9084]
_cell_length_c [11.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2TaSe6]
_chemical_formula_sum '[La4 Ta2 Se12]'
_cell_volume [475.3629]
_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
[
  La  La0  4  0.2036  0.1145  0.7566  1.0
  Ta  Ta1  2  0.5000  0.0000  0.5000  1.0
  Se  Se2  4  0.1090  0.1642  0.4520  1.0
  Se  Se3  4  0.2958  0.7034  0.4524  1.0
  Se  Se4  4  0.3273  0.0212  0.2340  1.0
]