data_TcSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   154.64
_cell_angle_beta   143.52
_cell_angle_gamma   44.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSeBr2
_chemical_formula_sum   'Tc1 Se1 Br2'
_cell_volume   94.02
_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  0.0  0.64  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.25  0.09  1.0
  Br  Br1  1  0.58  0.0  0.55  1.0

data_TcSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.49
_cell_length_c   7.18
_cell_angle_alpha   108.24
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSeBr2
_chemical_formula_sum   'Tc1 Se1 Br2'
_cell_volume   94.02
_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  0.0  0.64  0.64  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.55  0.97  1.0
  Br  Br3  1  0.75  0.84  0.84  1.0

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