data_Tc2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   127.71
_cell_angle_beta   127.71
_cell_angle_gamma   77.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PdBr
_chemical_formula_sum   'Tc2 Pd1 Br1'
_cell_volume   63.71
_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  0.69  1.0
  Tc  Tc3  1  0.0  0.08  0.84  1.0
  Pd  Pd1  1  0.08  0.0  0.84  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tc2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   4.72
_cell_angle_alpha   116.14
_cell_angle_beta   116.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PdBr
_chemical_formula_sum   'Tc2 Pd1 Br1'
_cell_volume   63.71
_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  Tc0  1  0.69  0.69  0.69  1.0
  Tc  Tc1  1  0.77  0.84  0.77  1.0
  Pd  Pd2  1  0.84  0.77  0.77  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Tc Tc Pd Br
Tc Tc Pd Br 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o + 2 3 o o + 