data_SiTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTc2Br
_chemical_formula_sum   'Si1 Tc2 Br1'
_cell_volume   66.09
_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  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.66  0.0  0.64  1.0
  Tc  Tc3  1  0.66  0.0  0.34  1.0
  Br  Br0  1  0.0  0.0  0.99  1.0

data_SiTc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTc2Br
_chemical_formula_sum   'Si1 Tc2 Br1'
_cell_volume   66.09
_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  0.0  0.0  1.0
  Tc  Tc1  1  0.66  0.0  0.34  1.0
  Tc  Tc2  1  0.66  0.0  0.64  1.0
  Br  Br3  1  0.0  0.0  0.99  1.0

Si Tc Tc Br