data_TcPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   7.58
_cell_angle_alpha   155.27
_cell_angle_beta   143.34
_cell_angle_gamma   44.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPb2Br
_chemical_formula_sum   'Tc1 Pb2 Br1'
_cell_volume   108.48
_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  Tc3  1  0.0  0.38  0.89  1.0
  Pb  Pb1  1  0.0  0.38  0.01  1.0
  Pb  Pb2  1  0.0  0.0  0.47  1.0
  Br  Br0  1  0.0  0.0  0.66  1.0

data_TcPb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.77
_cell_length_c   7.58
_cell_angle_alpha   108.33
_cell_angle_beta   102.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPb2Br
_chemical_formula_sum   'Tc1 Pb2 Br1'
_cell_volume   108.48
_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  0.62  0.51  0.51  1.0
  Pb  Pb1  1  0.0  0.47  0.47  1.0
  Pb  Pb2  1  0.62  0.62  0.62  1.0
  Br  Br3  1  0.0  0.66  0.66  1.0

Tc Pb Pb Br
Tc Pb Pb Br 0 1 o o + 0 2 o o o 0 3 o o o 1 3 o o - 2 3 o o o 