data_CoTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.34
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   96.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoTc2Br
_chemical_formula_sum   'Co1 Tc2 Br1'
_cell_volume   67.68
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.49  0.67  0.18  1.0
  Tc  Tc3  1  0.75  0.67  0.59  1.0
  Br  Br0  1  0.12  0.0  0.39  1.0

data_CoTc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.34
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   96.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoTc2Br
_chemical_formula_sum   'Co1 Tc2 Br1'
_cell_volume   67.68
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.49  0.67  0.18  1.0
  Tc  Tc2  1  0.75  0.67  0.59  1.0
  Br  Br3  1  0.12  0.0  0.39  1.0

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