data_[Te8Pd12Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8478]
_cell_length_b [8.5474]
_cell_length_c [8.3547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te2Pd3Se2]
_chemical_formula_sum '[Te8 Pd12 Se8]'
_cell_volume [608.8837]
_cell_formula_units_Z [4]
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
[
  Te  Te0  4  0.1859  0.0000  0.1597  1
  Te  Te1  4  0.2450  0.5000  0.2213  1
  Pd  Pd2  4  0.0000  0.2890  0.0000  1
  Pd  Pd3  4  0.0444  0.0000  0.3340  1
  Pd  Pd4  4  0.2500  0.2500  0.0000  1
  Se  Se5  8  0.0370  0.2932  0.3357  1
]