data_TcGe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcGe2Br
_chemical_formula_sum   'Tc1 Ge2 Br1'
_cell_volume   79.5
_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  0.48  0.0  1.0  1.0
  Ge  Ge1  1  0.48  0.0  0.46  1.0
  Ge  Ge2  1  0.0  0.0  0.06  1.0
  Br  Br0  1  0.0  0.0  0.94  1.0

data_TcGe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.12
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcGe2Br
_chemical_formula_sum   'Tc1 Ge2 Br1'
_cell_volume   79.5
_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  0.48  1.0  1.0
  Ge  Ge1  1  0.0  0.0  0.06  1.0
  Ge  Ge2  1  0.0  0.48  0.46  1.0
  Br  Br3  1  0.0  0.0  0.94  1.0

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