data_TePd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   6.56
_cell_angle_alpha   105.56
_cell_angle_beta   105.56
_cell_angle_gamma   49.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePd2Br
_chemical_formula_sum   'Te1 Pd2 Br1'
_cell_volume   92.07
_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  Te3  1  0.17  0.0  0.49  1.0
  Pd  Pd1  1  0.96  0.0  0.22  1.0
  Pd  Pd2  1  0.56  0.0  0.52  1.0
  Br  Br0  1  0.3  0.0  0.18  1.0

data_TePd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.38
_cell_length_c   6.56
_cell_angle_alpha   105.56
_cell_angle_beta   90.0
_cell_angle_gamma   115.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePd2Br
_chemical_formula_sum   'Te1 Pd2 Br1'
_cell_volume   92.07
_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  1  0.0  0.83  0.51  1.0
  Pd  Pd1  1  0.0  0.04  0.78  1.0
  Pd  Pd2  1  0.0  0.44  0.48  1.0
  Br  Br3  1  0.0  0.7  0.82  1.0

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