data_TcAgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAgBr2
_chemical_formula_sum   'Tc1 Ag1 Br2'
_cell_volume   85.4
_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  0.22  1.0
  Ag  Ag0  1  0.57  0.57  0.23  1.0
  Br  Br1  1  0.0  0.0  0.21  1.0
  Br  Br2  1  0.57  0.57  0.9  1.0

data_TcAgBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcAgBr2
_chemical_formula_sum   'Tc2 Ag2 Br4'
_cell_volume   170.79
_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  0.22  1.0
  Ag  Ag1  2  0.07  0.5  0.23  1.0
  Br  Br2  2  0.0  0.0  0.21  1.0
  Br  Br3  2  0.07  0.5  0.9  1.0

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