data_TcPIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPIr2
_chemical_formula_sum   'Tc1 P1 Ir2'
_cell_volume   55.93
_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  0.55  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.4  0.4  0.47  1.0
  Ir  Ir1  1  0.4  0.4  0.63  1.0

data_TcPIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcPIr2
_chemical_formula_sum   'Tc2 P2 Ir4'
_cell_volume   111.85
_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  0.55  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.4  0.0  0.47  1.0
  Ir  Ir3  2  0.4  0.0  0.63  1.0

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