data_[In2Pd4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.6962]
_cell_length_b [8.2342]
_cell_length_c [18.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [InPd2Se3]
_chemical_formula_sum '[In2 Pd4 Se6]'
_cell_volume [1162.6251]
_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
[
  In  In0  2  0.0000  0.3395  0.5000  1
  Pd  Pd1  4  0.2118  0.0527  0.5305  1
  Se  Se2  4  0.0694  0.0942  0.4088  1
  Se  Se3  2  0.0000  0.6570  0.5000  1
]