data_[Ta2Pd4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6242]
_cell_length_b [3.5943]
_cell_length_c [10.3666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaPd2Se3]
_chemical_formula_sum '[Ta2 Pd4 Se6]'
_cell_volume [276.8510]
_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  0.2162  0.2500  0.7010  1.0
  Pd  Pd1  2  0.0735  0.2500  0.4281  1.0
  Pd  Pd2  2  0.3938  0.7500  0.9091  1.0
  Se  Se3  2  0.0521  0.7500  0.8225  1.0
  Se  Se4  2  0.3072  0.7500  0.5350  1.0
  Se  Se5  2  0.4490  0.7500  0.1851  1.0
]