data_TcSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.85
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSbBr2
_chemical_formula_sum   'Tc1 Sb1 Br2'
_cell_volume   96.26
_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  0.67  0.42  0.0  1.0
  Sb  Sb2  1  0.0  0.42  0.97  1.0
  Br  Br0  1  0.67  0.0  0.97  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_TcSbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.85
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcSbBr2
_chemical_formula_sum   'Tc1 Sb1 Br2'
_cell_volume   96.26
_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  0.67  0.42  0.0  1.0
  Sb  Sb1  1  -0.0  0.42  0.97  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.67  0.0  0.97  1.0

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