data_TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.77
_cell_angle_alpha   99.27
_cell_angle_beta   99.27
_cell_angle_gamma   33.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcIr
_chemical_formula_sum   'Tc2 Ir2'
_cell_volume   57.89
_cell_formula_units_Z   2
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  0.3  0.0  0.62  1.0
  Tc  Tc3  1  0.96  0.0  0.09  1.0
  Ir  Ir0  1  0.83  0.0  0.72  1.0
  Ir  Ir1  1  0.44  0.0  0.98  1.0

data_TcIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.72
_cell_length_b   4.73
_cell_length_c   4.77
_cell_angle_alpha   99.27
_cell_angle_beta   90.0
_cell_angle_gamma   106.68
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TcIr
_chemical_formula_sum   'Tc2 Ir2'
_cell_volume   57.89
_cell_formula_units_Z   2
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  2  0.0  0.33  0.23  1.0
  Ir  Ir1  2  0.0  0.19  0.87  1.0

Tc Tc Ir Ir
Tc Tc Ir Ir 0 3 o o o 1 2 o o - 