data_TaTePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.98
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   92.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTePd2
_chemical_formula_sum   'Ta1 Te1 Pd2'
_cell_volume   72.69
_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  0.9  0.0  0.84  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.45  0.99  0.52  1.0
  Pd  Pd1  1  0.56  0.99  0.17  1.0

data_TaTePd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.21
_cell_length_b   3.98
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   92.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaTePd2
_chemical_formula_sum   'Ta1 Te1 Pd2'
_cell_volume   72.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.9  0.0  0.84  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.45  0.0  0.52  1.0
  Pd  Pd3  1  0.56  0.0  0.17  1.0

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