data_Tc2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.17
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2BrCl
_chemical_formula_sum   'Tc2 Br1 Cl1'
_cell_volume   82.98
_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  Tc2  1  0.5  0.0  0.31  1.0
  Tc  Tc3  1  0.0  0.58  0.8  1.0
  Br  Br0  1  0.5  0.58  0.84  1.0
  Cl  Cl1  1  0.0  0.0  0.19  1.0

data_Tc2BrCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.17
_cell_length_b   2.99
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tc2BrCl
_chemical_formula_sum   'Tc2 Br1 Cl1'
_cell_volume   82.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.31  1.0
  Tc  Tc1  1  0.58  0.0  0.8  1.0
  Br  Br2  1  0.58  0.5  0.84  1.0
  Cl  Cl3  1  0.0  0.0  0.19  1.0

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