data_TaTePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.09
_cell_angle_alpha   91.89
_cell_angle_beta   91.89
_cell_angle_gamma   112.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTePd2
_chemical_formula_sum   'Ta1 Te1 Pd2'
_cell_volume   72.47
_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
  Ta  Ta2  1  0.79  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.3  0.89  0.54  1.0
  Pd  Pd1  1  0.3  0.11  0.54  1.0

data_TaTePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   112.92
_cell_angle_beta   91.89
_cell_angle_gamma   91.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTePd2
_chemical_formula_sum   'Ta1 Te1 Pd2'
_cell_volume   72.47
_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
  Ta  Ta0  1  -0.0  0.79  0.0  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.54  0.3  0.11  1.0
  Pd  Pd3  1  0.54  0.3  0.89  1.0

Ta Te Pd Pd
Ta Te Pd Pd 0 1 + o o 2 3 o + o 