data_[Bi6Pd9Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1732]
_cell_length_b [6.1732]
_cell_length_c [14.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi2Pd3Se2]
_chemical_formula_sum '[Bi6 Pd9 Se6]'
_cell_volume [470.0726]
_cell_formula_units_Z [3]
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
[
  Bi  Bi0  3  -0.0000  -0.0000  0.5000  1.0
  Bi  Bi1  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd2  9  0.0000  0.5000  0.5000  1.0
  Se  Se3  6  0.0000  0.0000  0.2865  1.0
]