data_TcPdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   153.44
_cell_angle_beta   153.44
_cell_angle_gamma   37.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPdBr
_chemical_formula_sum   'Tc1 Pd1 Br1'
_cell_volume   55.43
_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
  Tc  Tc2  1  0.0  0.0  0.24  1.0
  Pd  Pd1  1  0.0  0.0  0.72  1.0
  Br  Br0  1  0.0  0.0  0.38  1.0

data_TcPdBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   108.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcPdBr
_chemical_formula_sum   'Tc2 Pd2 Br2'
_cell_volume   110.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tc  Tc0  2  0.0  0.0  0.76  1.0
  Pd  Pd1  2  0.0  0.0  0.28  1.0
  Br  Br2  2  0.0  0.0  0.62  1.0

Tc Pd Br
Tc Pd Br 0 2 o o o 1 2 o o o 