data_TlPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   138.14
_cell_angle_beta   138.14
_cell_angle_gamma   60.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Se
_chemical_formula_sum   'Tl1 Pd2 Se1'
_cell_volume   75.14
_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
  Tl  Tl3  1  0.98  0.0  0.39  1.0
  Pd  Pd0  1  0.0  0.0  0.79  1.0
  Pd  Pd1  1  0.0  0.98  0.39  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TlPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.55
_cell_angle_alpha   110.93
_cell_angle_beta   110.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Se
_chemical_formula_sum   'Tl1 Pd2 Se1'
_cell_volume   75.14
_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
  Tl  Tl0  1  0.39  0.41  0.41  1.0
  Pd  Pd1  1  0.41  0.39  0.41  1.0
  Pd  Pd2  1  0.79  0.79  0.79  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Tl Pd Pd Se
Tl Pd Pd Se 0 2 + - o 1 3 o o + 