data_Si2TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   152.58
_cell_angle_beta   130.95
_cell_angle_gamma   57.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TcBr
_chemical_formula_sum   'Si2 Tc1 Br1'
_cell_volume   70.67
_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
  Si  Si1  1  0.4  0.0  0.33  1.0
  Si  Si2  1  0.0  0.0  0.95  1.0
  Tc  Tc3  1  0.4  0.0  0.96  1.0
  Br  Br0  1  0.0  0.0  0.29  1.0

data_Si2TcBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.89
_cell_length_c   5.89
_cell_angle_alpha   114.53
_cell_angle_beta   103.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TcBr
_chemical_formula_sum   'Si2 Tc1 Br1'
_cell_volume   70.67
_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
  Si  Si0  1  0.0  0.33  0.93  1.0
  Si  Si1  1  0.0  0.95  0.95  1.0
  Tc  Tc2  1  0.0  0.96  0.56  1.0
  Br  Br3  1  0.0  0.29  0.29  1.0

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