data_TcIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.23
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIrBr2
_chemical_formula_sum   'Tc1 Ir1 Br2'
_cell_volume   87.4
_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  0.33  0.0  0.61  1.0
  Ir  Ir2  1  0.86  0.61  0.02  1.0
  Br  Br0  1  0.31  0.61  0.64  1.0
  Br  Br1  1  0.88  0.0  0.04  1.0

data_TcIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.23
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIrBr2
_chemical_formula_sum   'Tc1 Ir1 Br2'
_cell_volume   87.4
_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  Tc0  1  0.33  0.0  0.61  1.0
  Ir  Ir1  1  0.86  0.61  0.02  1.0
  Br  Br2  1  0.31  0.61  0.64  1.0
  Br  Br3  1  0.88  0.0  0.04  1.0

Tc Ir Br Br