data_TcGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   20.97
_cell_angle_beta   20.97
_cell_angle_gamma   20.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcGeBr2
_chemical_formula_sum   'Tc1 Ge1 Br2'
_cell_volume   87.98
_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  0.5  1.0
  Ge  Ge2  1  0.0  0.0  0.87  1.0
  Br  Br0  1  0.0  0.0  0.37  1.0
  Br  Br1  1  0.0  0.0  0.9  1.0

data_TcGeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   3.36
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   102.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcGeBr2
_chemical_formula_sum   'Tc2 Ge2 Br4'
_cell_volume   175.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.5  1.0
  Ge  Ge1  2  0.0  0.0  0.13  1.0
  Br  Br2  2  0.0  0.0  0.1  1.0
  Br  Br3  2  0.0  0.0  0.63  1.0

Tc Ge Br Br
Tc Ge Br Br 0 2 o o o 1 3 o o o 