data_[Te2Pd1I1]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1383]
_cell_length_b [4.1544]
_cell_length_c [5.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Te2PdI]
_chemical_formula_sum '[Te2 Pd1 I1]'
_cell_volume [120.4504]
_cell_formula_units_Z [1]
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  2  0.1558  0.0000  0.8460  1.0
  Pd  Pd1  1  0.5000  0.5000  0.0000  1.0
  I  I2  1  0.5000  0.5000  0.5000  1.0
]